2196-13-6

THIOISONICOTINAMIDE(2196-13-6) MS

Product NameTHIOISONICOTINAMIDE

CAS 2196-13-6

Molecular FormulaC6H6N2S

Molecular Weight138.19

InChIInChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)

InChIKey KPIIGXWUNXGGCP-UHFFFAOYSA-N

SmilesC1=NC=CC(C(N)=S)=C1

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THIOISONICOTINAMIDE(2196-13-6) MS
Mass

MS-NW-4781          
thioisonicotinamide
C6H6N2S             (Mass of molecular ion:    138)

   Source Temperature: 170 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       3.3
      26.0       2.5
      28.0       4.8
      32.0       1.3
      33.0       1.0
      34.0       1.9
      37.0       1.4
      38.0       1.7
      39.0       3.9
      45.0       2.2
      49.0       1.5
      50.0       8.7
      51.0      20.3
      52.0      13.9
      53.0       2.7
      59.0       1.0
      60.0      26.6
      62.0       1.5
      64.0       2.1
      66.0       1.1
      67.0       1.3
      69.0       3.2
      75.0       1.6
      76.0       3.8
      77.0       7.9
      78.0      18.2
      79.0      19.6
      80.0       1.3
      83.0       1.1
      84.0       1.2
      93.0       1.2
      95.0       1.0
     103.0       1.4
     104.0      14.5
     105.0      28.1
     106.0       2.6
     110.0       2.8
     111.0       2.7
     122.0      10.9
     137.0       4.8
     138.0     100.0
     139.0       8.6
     140.0       5.0

parameter in DMSO-d6

THIOISONICOTINAMIDE(2196-13-6) MS

¹H NMR	300 MHz
C₆ H₆ N₂ S	30 % in DMSO
thioisonicotinamide

    Parameter     ppm  Hz

      D(A)         8.94
      D(B)         8.06
       J(A,A')         0.4
       J(A,B)          5.0
       J(A,B')         0.8
       J(A',B)         0.8
       J(A',B')        5.0
       J(B,B')         1.5
     
      D(C)        10.4
     
     BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
     66, 159 (1962)
     H(C):BROAD.

     Hz     ppm     Int.

   3120.01  10.400   1000
   2684.91   8.950    332
   2683.57   8.945    202
   2680.50   8.935    203
   2679.16   8.931    348
   2420.86   8.070    347
   2419.51   8.065    203
   2416.45   8.055    202
   2415.11   8.050    332

KBr disc