614-23-3

1-苯甲酰-2-硫脲(614-23-3)質譜(MS)

產(chǎn)品名稱:1-苯甲酰-2-硫脲

CAS:614-23-3

分子式:C8H8N2OS

分子量: 180.23

InChI:InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)

InChIKey: DQMWMUMCNOJLSI-UHFFFAOYSA-N

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

Mass

MS-NW-0201          
benzoylthiourea
C8H8N2OS            (Mass of molecular ion:    180)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      18.0       1.1
      27.0       1.7
      28.0       1.9
      32.0       1.0
      38.0       1.3
      39.0       2.5
      43.0       7.4
      44.0       1.0
      50.0       9.8
      51.0      25.5
      52.0       2.3
      59.0       1.9
      60.0       3.8
      65.0       1.1
      74.0       3.5
      75.0       2.8
      76.0       4.3
      77.0      76.4
      78.0       6.4
      81.0       1.1
      90.0       1.1
     104.0       2.2
     105.0     100.0
     106.0       8.1
     109.0       1.7
     110.0      11.4
     111.0       1.0
     152.0       1.3
     180.0      54.4
     181.0       6.0
     182.0       3.1

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₈ N₂ O S	0.040 g : 0.5 ml DMSO-d₆
benzoylthiourea

    Assign.     Shift(ppm)

      A            11.20
      B     *1      9.87
      C     *1      9.54
      D             7.94
      E             7.60
      F             7.52

     Hz     ppm     Int.

   1002.76  11.197    254
    884.33   9.875    128
    855.18   9.549    112
    719.31   8.032     34
    716.53   8.001    399
    714.99   7.984    492
    713.31   7.965    210
    712.65   7.958    186
    710.96   7.939    177
    709.20   7.919    550
    706.86   7.893    673
    694.63   7.757     32
    692.94   7.738     74
    691.26   7.719     67
    686.06   7.661    217
    685.11   7.650    241
    682.32   7.619    171
    681.15   7.606    406
    679.10   7.583   1000
    677.12   7.561    454
    674.49   7.532    208
    672.66   7.511    270
    671.19   7.495    513
    669.58   7.477    121
    668.85   7.469     90
    666.87   7.447     86
    665.26   7.429    153
    664.23   7.417     80
    662.40   7.397    104

¹H NMR	399.65 MHz
C₈ H₈ N₂ O S	0.041 g : 0.5 ml DMSO-d₆
benzoylthiourea

    Assign.     Shift(ppm)

      A            11.3
      B     *1      9.90
      C     *1      9.61
      D             7.942
      E             7.639
      F             7.520

     Hz     ppm     Int.

   4506.63  11.277    439
   3955.30   9.897    216
   3841.55   9.613    196
   3181.42   7.961    134
   3179.40   7.956    712
   3178.31   7.953    886
   3173.18   7.940    273
   3171.16   7.935   1000
   3169.88   7.932    842
   3062.73   7.664    120
   3061.63   7.661    221
   3060.35   7.658    147
   3055.95   7.647    166
   3054.12   7.642    543
   3052.47   7.638    209
   3047.89   7.627    227
   3046.79   7.624    392
   3045.51   7.621    228
   3013.64   7.541    153
   3011.99   7.537    698
   3010.34   7.533    326
   3008.14   7.527     86
   3003.93   7.517    980
   2998.25   7.503    192
   2996.60   7.499    461

in DMSO-d6