824-40-8

皮考林羧酸 N-氧化物(824-40-8)紅外圖譜(IR2)

產品名稱:皮考林羧酸 N-氧化物

CAS:824-40-8

分子式:C6H5NO3

分子量: 139.11

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

InChIKey: FHYMLBVGNFVFBT-UHFFFAOYSA-N

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

Mass

MS-NW-6794          
2-pyridinecarboxylic acid N-oxide
C6H5NO3             (Mass of molecular ion:    139)

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

      17.0       2.4
      18.0      10.1
      26.0       3.6
      27.0       7.0
      28.0       5.1
      29.0       1.4
      30.0       2.3
      37.0       4.0
      38.0       8.0
      39.0      19.7
      40.0       2.9
      41.0       1.5
      44.0       6.2
      45.0       4.5
      49.0       2.6
      50.0       8.9
      51.0      27.9
      52.0      12.1
      53.0       2.7
      61.0       3.0
      62.0       3.5
      63.0       6.8
      64.0       1.9
      66.0       2.0
      75.0       1.5
      76.0       2.0
      77.0       1.7
      78.0     100.0
      79.0      12.7
      95.0      64.9
      96.0       4.1
     139.0      27.4
     140.0       2.1

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₅ N O₃	0.027 g : 0.5 ml CDCl₃
2-pyridinecarboxylic acid N-oxide

    Assign.     Shift(ppm)

      A            17.9
      B             8.464
      C             8.409
      D             7.748
      E             7.685

     Hz     ppm     Int.

   7158.93  17.913     49
   3408.69   8.530     32
   3408.20   8.528     32
   3407.47   8.527     33
   3406.74   8.525     32
   3405.03   8.521     37
   3403.56   8.517     40
   3402.59   8.514     41
   3402.10   8.513     42
   3399.41   8.506     54
   3398.93   8.505     58
   3397.95   8.503     62
   3397.22   8.501     68
   3387.94   8.478    691
   3386.23   8.473    750
   3383.06   8.466    337
   3380.13   8.458    755
   3378.42   8.454    789
   3371.09   8.436    147
   3364.26   8.419    960
   3357.91   8.403   1000
   3348.39   8.379     62
   3346.68   8.375     50
   3345.70   8.372     46
   3344.73   8.370     42
   3343.75   8.367     40
   3343.02   8.365     36
   3342.29   8.364     33
   3341.55   8.362     31
   3122.31   7.813     30
   3121.58   7.811     32
   3120.12   7.808     32
   3118.90   7.805     34
   3118.16   7.803     37
   3117.43   7.801     40
   3116.70   7.799     41
   3115.97   7.797     44
   3114.75   7.794     48
   3113.53   7.791     53
   3112.30   7.788     59
   3106.20   7.773    405
   3105.22   7.770    428
   3098.39   7.753    922
   3097.66   7.751    958
   3090.58   7.734    661
   3089.84   7.732    661
   3083.74   7.717    149
   3083.25   7.715    150
   3082.52   7.714    155
   3078.37   7.703    510
   3076.42   7.698    567
   3070.31   7.683    714
   3064.45   7.668    359
   3062.50   7.663    323
   3056.40   7.648     66
   3055.91   7.647     58
   3054.93   7.645     51
   3053.22   7.640     43
   3052.73   7.639     40
   3051.76   7.637     35
   3051.03   7.635     32

¹H NMR	89.56 MHz
C₆ H₅ N O₃	0.039 g : 0.5 ml DMSO-d₆
2-pyridinecarboxylic acid N-oxide

    Assign.     Shift(ppm)

      A             8.75
      B             8.33
      C             7.99
      D             7.91

     Hz     ppm     Int.

    787.72   8.796    394
    785.30   8.769    299
    784.97   8.765    284
    783.21   8.746    561
    780.02   8.710    461
    751.66   8.393    291
    747.49   8.347    399
    746.83   8.339    397
    745.07   8.320    247
    744.63   8.315    263
    744.30   8.311    262
    741.66   8.282    489
    714.84   7.982    878
    712.64   7.958    579
    709.56   7.923   1000
    705.82   7.881    712

in DMSO-d6