1452-77-3

2-吡啶甲酰胺(1452-77-3)质谱(MS)

产品名称:2-吡啶甲酰胺

CAS:1452-77-3

分子式:C6H6N2O

分子量: 122.12

InChI:InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)

InChIKey: IBBMAWULFFBRKK-UHFFFAOYSA-N

Smiles:C1(C(N)=O)=NC=CC=C1

Mass

MS-NW-1411          
2-pyridinecarboxamide
C6H6N2O             (Mass of molecular ion:    122)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      16.0       1.2
      26.0       4.0
      27.0       5.8
      28.0       4.0
      37.0       1.5
      38.0       2.3
      39.0       4.5
      44.0       9.3
      49.0       2.0
      50.0       9.8
      51.0      23.0
      52.0      35.8
      53.0       4.3
      67.0       1.0
      75.0       1.4
      76.0       2.2
      77.0       1.9
      78.0      27.7
      79.0     100.0
      80.0       5.7
     104.0       1.3
     122.0      30.1
     123.0       2.4

90 MHz in CDCl3

parameter in DMSO-d6

¹H NMR	89.56 MHz
C₆ H₆ N₂ O	0.043 g : 0.5 ml CDCl₃
2-pyridinecarboxamide

    Assign.     Shift(ppm)

      A             8.579
      B             8.214
      C     *1      7.9
      D             7.859
      E             7.450
      F     *1      6.7

     Hz     ppm     Int.

    772.13   8.622    441
    771.19   8.611    526
    770.38   8.602    525
    769.44   8.592    522
    767.38   8.569    508
    766.44   8.558    565
    765.63   8.549    544
    764.69   8.539    532
    741.56   8.281    424
    740.56   8.269    533
    740.19   8.265    544
    739.25   8.255    453
    733.75   8.193    695
    732.75   8.182    867
    732.44   8.179    844
    731.44   8.168    677
    712.06   7.951    660
    710.31   7.932    651
    704.50   7.867   1000
    702.75   7.847    949
    696.69   7.780    589
    694.94   7.760    553
    673.25   7.518    761
    671.81   7.502    792
    668.50   7.465    690
    667.13   7.449    731
    665.69   7.433    561
    664.31   7.418    506
    660.94   7.380    494
    659.56   7.365    476

¹H NMR	300 MHz
C₆ H₆ N₂ O	30 % in DMSO
2-pyridinecarboxamide

    Parameter     ppm  Hz

      D(A)         8.89
      D(B)         7.81
      D(C)         8.22
      D(D)         8.43
       J(A,B)          4.5
       J(A,C)          2.1
       J(A,D)          0.8
       J(B,C)          7.4
       J(B,D)          1.2
       J(C,D)          8.1
     
      D(E)         8.5
      D(F)         8.1
       J(E,F)          0.0
     
     BRUEGEL,W. Z.ELEKTROCHEM.BER.BUNSENGES.PHYS.CHEM.
     66, 159 (1962)
     H(E) AND H(F) ARE BROAD.

     Hz     ppm     Int.

   2670.64   8.902    173
   2669.96   8.900    185
   2668.57   8.895    193
   2667.89   8.893    192
   2666.16   8.887    192
   2665.48   8.885    196
   2664.10   8.880    192
   2663.42   8.878    182
   2550.00   8.500   1000
   2533.30   8.444    231
   2525.21   8.417    297
   2474.64   8.249    144
   2472.55   8.242    143
   2467.19   8.224    199
   2465.12   8.217    202
   2459.16   8.197    128
   2457.07   8.190    124
   2430.00   8.100   1000
   2349.40   7.831    159
   2348.23   7.827    159
   2344.91   7.816    161
   2343.72   7.812    166
   2342.04   7.807    155
   2340.85   7.803    146
   2337.53   7.792    139
   2336.36   7.788    136

in CDCl3