2,5-二吡啶羧酸(100-26-5)質(zhì)譜(MS)

產(chǎn)品名稱:2,5-二吡啶羧酸

CAS:100-26-5

分子式:C7H5NO4

分子量: 167.12

InChI:InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)

InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N

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

Mass

MS-NW-1790          
2,5-pyridinedicarboxylic acid
C7H5NO4             (Mass of molecular ion:    167)

   Source Temperature: 210 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      16.0       1.1
      17.0       1.0
      18.0       4.6
      26.0       5.1
      27.0       5.8
      28.0       6.2
      29.0       1.3
      37.0       2.8
      38.0       5.0
      38.5       2.6
      39.0       9.1
      40.0       2.0
      41.0       2.0
      43.0       1.2
      44.0      20.0
      45.0      13.5
      49.0       4.5
      50.0      20.6
      51.0      34.5
      52.0      14.2
      52.5       1.0
      53.0       4.9
      55.0       1.2
      57.0       1.0
      65.0       1.2
      66.0       3.7
      67.0       3.7
      68.0       4.9
      75.0       3.4
      76.0       6.2
      77.0      21.4
      78.0      30.1
      79.0       4.7
      94.0       6.1
      95.0       1.3
      96.0       3.3
     104.0       1.1
     105.0      14.0
     106.0       8.6
     121.0       1.0
     122.0       9.3
     123.0     100.0
     124.0       7.2
     150.0       2.1

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₅ N O₄	0.038 g : 0.5 ml DMSO-d₆
2,5-pyridinedicarboxylic acid

    Assign.     Shift(ppm)

      A            13.
      B             9.185
      C             8.449
      D             8.182
     
     J(B,C)=2.1HZ
     J(B,D)=0.8HZ
     J(C,D)=8.1HZ

     Hz     ppm     Int.

    824.16   9.203    783
    823.30   9.193    858
    822.02   9.179    956
    821.25   9.170    749
    762.98   8.520    491
    760.84   8.496    436
    758.28   8.467     65
    754.86   8.429    835
    752.81   8.406    808
    736.15   8.220   1000
    735.38   8.212    910
    732.30   8.177     73
    731.45   8.168     69
    728.11   8.130    573
    727.26   8.121    527

KBr disc