622-03-7

二苯基硫代卡巴肼(622-03-7)质谱(MS)

产品名称:二苯基硫代卡巴肼

CAS:622-03-7

分子式:C13H14N4S

分子量: 258.34

InChI:InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)

InChIKey: BNSNUHPJRKTRNT-UHFFFAOYSA-N

Smiles:C(=S)(NNC1=CC=CC=C1)NNC1=CC=CC=C1

Mass

MS-NW-2392          
1,5-diphenylthiocarbonohydrazide
C13H14N4S           (Mass of molecular ion:    258)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       1.9
      18.0       8.4
      26.5       3.0
      27.5       7.7
      29.0       1.0
      31.5       2.6
      33.5       1.0
      37.0       1.9
      38.0       4.2
      39.0      12.2
      40.0       3.0
      41.0       3.7
      42.0       4.5
      43.0       1.9
      46.5       2.8
      50.0       5.5
      51.0      12.4
      52.0       4.6
      53.0       1.7
      54.0       2.8
      58.5       6.0
      59.5      22.9
      60.5       1.7
      61.5       2.6
      62.5       3.7
      63.5       4.2
      65.0      20.0
      66.0      25.3
      67.0       3.0
      74.0       1.4
      75.0       1.2
      76.0       1.9
      77.0      34.0
      78.0      12.5
      79.0       1.8
      80.0       1.1
      91.0       4.7
      92.0      26.0
      93.0     100.0
      94.0       8.9
     105.0      11.2
     106.0       5.4
     107.0       6.4
     108.0       7.9
     109.0       1.2
     109.5       2.3
     118.0       2.0
     125.0       1.5
     131.0       1.9
     133.0       1.3
     135.0       1.2
     136.0       3.7
     150.0       5.9
     151.0       1.2
     167.0       7.9
     168.0       1.7
     169.0       2.0
     256.0       1.2
     298.0       1.1

400 MHz in DMSO-d6 (at 60.0C)

¹H NMR	399.65 MHz
C₁₃ H₁₄ N₄ S	0.038 g : 0.5 ml DMSO-d₆ at 60C
1,5-diphenylthiocarbonohydrazide

    Assign.     Shift(ppm)

      A     *1      9.6
      B     *1      7.6
      C             7.158
      D             6.76
      E             6.74

     Hz     ppm     Int.

   3841.40   9.612    104
   3053.44   7.641     38
   2874.91   7.194     63
   2868.96   7.179    375
   2861.18   7.160    709
   2853.55   7.141    454
   2843.48   7.115     33
   2843.02   7.114     31
   2842.25   7.112     31
   2841.64   7.111     32
   2840.88   7.109     30
   2840.27   7.107     32
   2839.66   7.106     30
   2709.81   6.781    280
   2701.57   6.760    592
   2698.52   6.753   1000
   2690.73   6.733    921
   2680.51   6.708     45
   2679.90   6.706     43
   2678.99   6.704     44
   2677.46   6.700     49
   2677.00   6.699     49

in DMSO-d6