5789-21-9

苯基硫代乙內(nèi)酰脲-蘇氨酸(5789-21-9)質(zhì)譜(MS)

產(chǎn)品名稱:苯基硫代乙內(nèi)酰脲-蘇氨酸

CAS:5789-21-9

分子式:C11H12N2O2S

分子量: 236.29

InChI:InChI=1S/C11H12N2O2S/c1-7(14)9-10(15)13(11(16)12-9)8-5-3-2-4-6-8/h2-7,9,14H,1H3,(H,12,16)

InChIKey: ZPBWLZAKZOHLOP-UHFFFAOYSA-N

Smiles:C1(=S)NC(C(O)C)C(=O)N1C1=CC=CC=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-2056          
5-(1-hydroxyethyl)-3-phenyl-2-thioxo-4-imidazolidone
C11H12N2O2S         (Mass of molecular ion:    236)

   Source Temperature: 210 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      14.0       3.4
      15.0      10.4
      16.0       1.4
      17.0       3.4
      18.0      17.4
      26.0       3.0
      27.0       7.3
      28.0      10.5
      29.0      27.8
      32.0       2.3
      34.0       1.0
      37.0       2.3
      38.0       4.3
      39.0      11.0
      40.0       1.6
      41.0       2.7
      42.0       4.0
      43.0      13.3
      44.0      20.9
      45.0       7.9
      46.0       1.3
      50.0       7.8
      51.0      26.5
      52.0       4.2
      54.0      11.5
      55.0      17.8
      56.0       1.1
      57.0       6.0
      58.0       1.0
      59.0       4.1
      60.0       1.2
      61.0       2.4
      62.0       1.4
      63.0       5.1
      64.0       6.3
      65.0       5.3
      66.0       1.8
      67.5       1.3
      69.0       1.4
      70.0       1.8
      71.0       4.1
      72.0       7.7
      73.0      13.2
      74.0       2.6
      75.0       2.9
      76.0       5.2
      77.0      71.9
      78.0      10.9
      79.0       1.2
      82.0       4.4
      90.0       1.9
      91.0      11.8
      92.0       7.8
      93.0       9.1
      94.0       1.4
      95.0       1.5
      97.0       1.0
      98.0       5.9
      99.0       4.0
     103.0      10.7
     104.0      19.3
     105.0       4.7
     106.0       3.1
     108.0       2.6
     109.0       5.6
     110.0       1.4
     117.0       1.6
     118.0       1.9
     119.0       8.8
     120.0      22.0
     121.0       2.2
     130.0       2.0
     131.0       3.6
     132.0       1.9
     133.0       3.7
     134.0       1.5
     135.0      57.0
     136.0      33.9
     137.0       5.3
     138.0       1.8
     150.0       1.0
     157.0       1.5
     158.0       1.2
     159.0       4.0
     160.0       1.4
     162.0       3.6
     163.0       9.0
     164.0       1.3
     174.0       1.7
     185.0       1.5
     186.0       1.0
     189.0       5.4
     190.0      14.3
     191.0      18.8
     192.0     100.0
     193.0      12.0
     194.0       5.3
     206.0       1.0
     217.0      11.7
     218.0      59.1
     219.0       8.5
     220.0       3.4
     236.0       5.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁ H₁₂ N₂ O₂ S	0.032 g : 0.5 ml DMSO-d₆
5-(1-hydroxyethyl)-3-phenyl-2-thioxo-4-imidazolidone

    Assign.     Shift(ppm)

      A            10.6
      B             7.478
      C             7.423
      D             7.231
      E             5.266
      F             4.30
      G             4.096
      J             1.266

     Hz     ppm     Int.

   4226.38  10.576    339
   3003.38   7.516     31
   2998.62   7.504    160
   2997.34   7.500    273
   2995.69   7.496    134
   2990.38   7.483    639
   2988.73   7.479    379
   2984.15   7.467    259
   2982.68   7.464    548
   2980.30   7.458    114
   2978.10   7.452     38
   2977.37   7.450     38
   2973.34   7.440    182
   2971.88   7.437    317
   2970.59   7.433    192
   2966.93   7.424    122
   2964.55   7.418    331
   2961.99   7.412     78
   2958.51   7.403     73
   2957.22   7.400    105
   2955.94   7.397     57
   2893.85   7.241    490
   2892.38   7.238    703
   2890.37   7.233    172
   2886.89   7.224    306
   2885.42   7.220    545
   2881.76   7.211     66
   2107.33   5.273    389
   2101.84   5.260    398
   1720.12   4.305    313
   1718.83   4.301    358
   1717.92   4.299    362
   1716.82   4.296    315
   1648.68   4.126     30
   1644.84   4.116    107
   1642.45   4.110    101
   1638.24   4.100    137
   1636.78   4.096    132
   1632.75   4.086    107
   1630.36   4.080    103
   1626.52   4.070     33
    509.39   1.275   1000
    502.79   1.259    991
    494.73   1.238     32
    494.37   1.238     31

in DMSO-d6