13602-12-5

异烟酸-N-氧化物(13602-12-5)红外图谱(IR1)

产品名称:异烟酸-N-氧化物

CAS:13602-12-5

分子式:C6H5NO3

分子量: 139.11

InChI:InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)

InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N

Smiles:C1[N+]([O-])=CC=C(C(O)=O)C=1

Mass

MS-IW-0759          
isonicotinic acid 1-oxide
C6H5NO3             (Mass of molecular ion:    139)

   Source Temperature: 130 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       5.5
      28.0       2.2
      38.0       2.5
      39.0       8.9
      40.0       1.3
      41.0       1.1
      45.0       1.3
      50.0       3.2
      51.0       5.2
      52.0       2.1
      53.0       1.9
      54.0       1.0
      55.0       1.9
      55.5       1.5
      61.0       1.3
      62.0       1.3
      63.0       3.8
      64.0       1.5
      65.0       1.7
      66.0       2.9
      67.0       1.3
      77.0       1.3
      78.0       4.0
      84.0       1.6
      92.0       1.1
      93.0       1.2
      94.0       8.5
      95.0       5.7
     105.0       1.9
     106.0       4.3
     111.0       1.3
     122.0      18.0
     123.0      14.1
     124.0       1.1
     139.0     100.0
     140.0       7.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₅ N O₃	0.035 g : 0.5 ml DMSO-d₆
isonicotinic acid 1-oxide

    Assign.     Shift(ppm)

      A            13.6
      B             8.325
      C             7.854

     Hz     ppm     Int.

   3333.47   8.341    126
   3331.12   8.336    959
   3328.98   8.330    366
   3325.78   8.322    390
   3323.86   8.317   1000
   3321.29   8.311    132
   3145.22   7.870    136
   3142.65   7.864    986
   3140.73   7.859    374
   3137.52   7.851    381
   3135.39   7.846    891
   3133.04   7.840    120

in DMSO-d6