GLYOXAL DITHIOSEMICARBAZONE(1072-12-4) MS

Product NameGLYOXAL DITHIOSEMICARBAZONE

CAS 1072-12-4

Molecular FormulaC4H8N6S2

Molecular Weight204.28

InChIInChI=1S/C4H8N6S2/c5-3(11)9-7-1-2-8-10-4(6)12/h1-2H,(H3,5,9,11)(H3,6,10,12)

InChIKey BZKLDUBXTMDNMW-UHFFFAOYSA-N

SmilesC(=NNC(N)=S)C=NNC(N)=S

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Mass

MS-NW-7433          
glyoxal di(thiosemicarbazone)
C4H8N6S2            (Mass of molecular ion:    204)

   Source Temperature: 180 °C
   Sample Temperature: 230 °C
   Direct, 75 eV

      12.0       2.1
      13.0       2.6
      14.0       2.2
      15.0       3.4
      16.0      62.0
      17.0      86.6
      18.0      14.3
      25.0       1.3
      26.0       8.7
      27.0      28.4
      28.0      50.1
      29.0       7.8
      29.5       3.3
      30.0       6.0
      31.0       5.9
      32.0      58.4
      33.0      18.0
      34.0      31.9
      35.0       1.2
      36.0       2.0
      38.0       4.3
      39.0       4.3
      40.0       9.9
      41.0      14.5
      42.0      36.9
      43.0      56.1
      44.0      21.3
      45.0      16.7
      46.0       6.7
      47.0       6.8
      48.0       3.8
      51.0       1.2
      52.0       2.9
      53.0       3.8
      54.0       2.0
      55.0       3.4
      56.0       6.1
      57.0      11.4
      58.0      24.7
      59.0     100.0
      60.0      65.6
      61.0       6.8
      62.0       3.4
      64.0       7.0
      67.0       2.4
      68.0       3.2
      69.0       6.5
      70.0       4.4
      71.0       2.8
      72.0       3.3
      73.0       4.3
      74.0      28.4
      75.0       3.9
      76.0      59.6
      77.0       3.4
      78.0       6.0
      82.0       1.2
      83.0       1.5
      84.0       4.8
      85.0      13.3
      86.0       2.8
      87.0       1.4
      91.0      13.0
      93.0       1.0
      96.0       1.2
      98.0       1.0
      99.0       1.5
     100.0       4.3
     101.0      20.4
     102.0      14.8
     103.0       9.0
     104.0       1.1
     111.0       1.4
     112.0       4.4
     113.0      10.6
     114.0       2.0
     115.0      10.2
     116.0       7.5
     117.0       2.1
     118.0       1.0
     126.0       2.6
     127.0       2.4
     128.0      10.7
     129.0      12.3
     130.0       2.4
     131.0       1.7
     132.0       2.1
     133.0      18.6
     134.0       1.3
     135.0       2.0
     141.0       1.1
     142.0       1.2
     143.0       1.3
     145.0      15.8
     146.0       1.1
     147.0       1.7
     152.0       1.7
     153.0       1.2
     160.0       1.6
     168.0       1.4
     170.0       1.2
     185.0       3.0
     187.0      11.5
     189.0       1.1
     204.0       2.3

400 MHz in DMSO-d6 at 60C

¹H NMR	399.65 MHz
C₄ H₈ N₆ S₂	0.030 g : 0.5 ml DMSO-d₆ at 60 C
glyoxal di(thiosemicarbazone)

    Assign.     Shift(ppm)

      A            11.5
      B     *1      8.07
      C     *1      7.76
      D             7.725

     Hz     ppm     Int.

   4607.00  11.528    178
   3087.82   7.727   1000

in DMSO-d6

KBr disc

nujol mull

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