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105-55-5

1,3-二乙基硫脲(105-55-5)質譜(MS)

產(chǎn)品名稱:1,3-二乙基硫脲

CAS:105-55-5

分子式:C5H12N2S

分子量: 132.23

InChI:InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

InChIKey: FLVIGYVXZHLUHP-UHFFFAOYSA-N

Smiles:N(CC)C(NCC)=S

  • 圖譜
    Mass 

    MS-NW-1999          
1,3-diethyl-2-thiourea
C5H12N2S            (Mass of molecular ion:    132)


       Source Temperature: 150 °C
   Sample Temperature: 100 °C
   Direct, 75 eV


          15.0       1.8
      18.0       4.5
      27.0       7.4
      28.0       8.1
      29.0      10.7
      30.0       8.0
      41.0       1.0
      42.0       3.9
      43.0      13.3
      44.0     100.0
      45.0       3.0
      55.0       7.3
      56.0       4.0
      59.0       2.9
      60.0      21.7
      61.0       1.4
      62.0       1.1
      69.0       1.6
      71.0      11.9
      72.0       1.2
      76.0       1.3
      83.0       3.4
      88.0       5.2
      89.0       1.8
      98.0       2.7
      99.0       5.1
     103.0       1.9
     131.0       3.6
     132.0      60.5
     133.0       4.7
     134.0       3.0

90 MHz in D2O

parameter in D2O

  • 圖譜

    1H NMR 89.56 MHz
    C5 H12 N2 S saturated in D2O
    1,3-diethyl-2-thiourea
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      B             3.39
      C             1.164
     
     THE SOLVENT SIGNAL REMOVED.
  

         Hz     ppm     Int.


        315.56   3.524     48
    308.19   3.442    136
    301.00   3.361    148
    293.94   3.283     62
    111.38   1.244    472
    104.19   1.164   1000
     96.88   1.082    403

  • 圖譜

    1H NMR 300 MHz
    C5 H12 N2 S saturated in D2O
    1,3-diethyl-2-thiourea
    ChemicalStructure 
        Parameter     ppm  Hz
    
      D(A)         3.39
      D(B)         1.164
       J(A,B)          7.2
  

         Hz     ppm     Int.


       1027.79   3.426     48
   1020.65   3.402    131
   1013.48   3.378    133
   1006.34   3.354     51
    356.38   1.188    511
    349.18   1.164   1000
    341.98   1.140    487

in D2O

  • 圖譜

CCl4 solution

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KBr disc

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nujol mull

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