THIONICOTINAMIDE(4621-66-3) IR3

Product NameTHIONICOTINAMIDE

CAS 4621-66-3

Molecular FormulaC6H6N2S

Molecular Weight138.19

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

InChIKey XQWBMZWDJAZPPX-UHFFFAOYSA-N

SmilesC1=NC=CC=C1C(N)=S

Request For Quotation

Mass

MS-NW-4678          
thionicotinamide
C6H6N2S             (Mass of molecular ion:    138)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       3.0
      18.0      13.0
      26.0       6.4
      27.0       2.5
      28.0       8.4
      32.0       4.3
      33.0       4.2
      34.0      10.0
      37.0       3.1
      38.0       3.9
      39.0       7.2
      40.0       1.1
      41.0       1.1
      45.0       3.7
      49.0       3.2
      50.0      18.3
      51.0      25.0
      52.0      18.4
      53.0       5.4
      57.0       1.2
      58.0       1.1
      59.0       1.3
      60.0      20.3
      61.0       1.1
      62.0       1.4
      64.0       2.1
      66.0       1.2
      67.0      10.4
      69.0       7.8
      70.0       1.4
      75.0       5.0
      76.0      11.0
      77.0      26.0
      78.0      29.0
      79.0      10.9
      83.0       1.8
      84.0       1.8
      93.0       1.9
      94.0       1.3
      95.0       2.4
     103.0       3.5
     104.0      46.7
     105.0      76.6
     106.0       5.9
     110.0       3.1
     111.0       3.4
     121.0       2.5
     122.0      13.6
     123.0       1.2
     137.0       5.2
     138.0     100.0
     139.0       8.3
     140.0       5.0

parameter in DMSO-d6

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

    Parameter     ppm  Hz

      D(A)         9.27
      D(B)         8.42
      D(C)         7.62
      D(D)         8.85
       J(A,B)          2.4
       J(A,C)          0.6
       J(A,D)          0.3
       J(B,C)          7.9
       J(B,D)          2.3
       J(C,D)          4.8
     
      D(E)  *1     7.4
      D(F)  *1     7.8
       J(E,F)          0.0
     
     BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
     66, 159 (1962)
     J(A,D) LESS THAN 0.3HZ.

     Hz     ppm     Int.

   2782.20   9.274    385
   2779.85   9.266    392
   2658.57   8.862    239
   2656.28   8.854    253
   2653.79   8.846    251
   2651.49   8.838    253
   2532.34   8.441    138
   2530.01   8.433    253
   2527.66   8.426    135
   2524.45   8.415    151
   2522.10   8.407    269
   2519.77   8.399    140
   2340.01   7.800   1000
   2292.17   7.641    198
   2287.34   7.624    196
   2284.51   7.615    192
   2279.68   7.599    181
   2219.99   7.400   1000

KBr disc