1986-81-8

Nicotinamide-N-oxide(1986-81-8) ¹³C NMR

Product NameNicotinamide-N-oxide

CAS 1986-81-8

Molecular FormulaC6H6N2O2

Molecular Weight138.12

InChIInChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)

InChIKey USSFUVKEHXDAPM-UHFFFAOYSA-N

SmilesC1[N+]([O-])=CC=CC=1C(N)=O

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Nicotinamide-N-oxide(1986-81-8) <sup>13</sup>C NMR
Mass

MS-NW-7890          
nicotinamide 1-oxide
C6H6N2O2            (Mass of molecular ion:    138)

   Source Temperature: 210 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      18.0       2.8
      26.0       1.6
      27.0       1.5
      28.0       4.4
      29.0       1.1
      30.0       1.5
      37.0       2.4
      38.0       7.5
      39.0      26.8
      40.0       4.3
      41.0       2.8
      42.0       1.6
      44.0      16.5
      49.0       1.5
      50.0       6.8
      51.0      11.1
      52.0       5.0
      53.0      12.3
      54.0       2.6
      55.0       1.4
      61.0       1.7
      62.0       3.3
      63.0      10.9
      64.0       4.0
      65.0       3.1
      66.0      12.6
      67.0       3.3
      68.0       2.1
      69.0       1.9
      70.0       1.3
      75.0       1.1
      76.0       2.0
      77.0       4.2
      78.0      13.1
      79.0       1.8
      80.0       1.6
      92.0       1.1
      93.0       3.0
      94.0      10.0
      95.0       4.1
     104.0       3.2
     105.0       2.2
     106.0       5.0
     108.0       4.7
     120.0       2.0
     121.0       1.9
     122.0      14.6
     123.0       2.8
     138.0     100.0
     139.0       8.5

400 MHz in D2O

Nicotinamide-N-oxide(1986-81-8) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₆ H₆ N₂ O₂	saturated in D₂O
nicotinamide 1-oxide

    Assign.     Shift(ppm)

      A             8.751
      B             8.498
      C             8.125
      D             7.751
     
     SOLVENT SIGNAL REMOVED

     Hz     ppm     Int.

   3498.90   8.755    594
   3497.56   8.752   1000
   3495.97   8.748    615
   3401.00   8.510    433
   3400.02   8.508    497
   3399.17   8.506    472
   3398.19   8.503    418
   3394.41   8.494    451
   3393.43   8.492    501
   3392.58   8.489    484
   3391.72   8.487    414
   3252.32   8.138    402
   3251.22   8.136    507
   3249.88   8.132    398
   3247.31   8.126     68
   3246.95   8.125     70
   3244.26   8.118    451
   3243.16   8.116    557
   3241.70   8.112    424
   3104.98   7.770    468
   3098.02   7.752    505
   3096.92   7.750    491
   3090.33   7.733    404

in D2O