89-00-9

Quinolinic acid(89-00-9) IR1

Product NameQuinolinic acid

CAS 89-00-9

Molecular FormulaC7H5NO4

Molecular Weight167.12

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

InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-N

SmilesC1(C(O)=O)=NC=CC=C1C(O)=O

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Quinolinic acid(89-00-9) IR1
Mass

MS-NW-1795          
2,3-pyridinedicarboxylic acid
C7H5NO4             (Mass of molecular ion:    167)

   Source Temperature: 220 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      12.0       1.3
      16.0       1.6
      18.0       1.6
      25.0       1.2
      26.0       6.9
      27.0       3.8
      28.0       8.0
      29.0       1.9
      37.0       4.5
      38.0       5.3
      38.5       1.2
      39.0      11.4
      40.0       2.1
      41.0       1.6
      44.0      27.9
      45.0       9.7
      48.0       1.1
      49.0       7.4
      50.0      27.5
      51.0      33.6
      52.0      26.8
      53.0       5.3
      66.0       4.2
      67.0       3.8
      68.0       1.2
      75.0       4.8
      76.0       7.8
      77.0      34.6
      78.0      36.0
      79.0      42.0
      80.0       2.5
      94.0       5.3
      95.0       1.6
     105.0      47.9
     106.0      20.2
     107.0       1.4
     122.0       1.0
     123.0     100.0
     124.0       7.5

400 MHz in DMSO-d6

Quinolinic acid(89-00-9) IR1

¹H NMR	399.65 MHz
C₇ H₅ N O₄	0.042 g : 0.5 ml DMSO-d₆
2,3-pyridinedicarboxylic acid

    Assign.     Shift(ppm)

      A            14.
      B             8.762
      C             8.268
      D             7.640

     Hz     ppm     Int.

   3505.37   8.772    831
   3503.66   8.767    991
   3500.49   8.759   1000
   3498.78   8.755    964
   3494.63   8.745     25
   3309.57   8.282    922
   3307.86   8.277    885
   3304.69   8.269     60
   3301.76   8.262    968
   3300.05   8.258    973
   3059.81   7.657    939
   3054.93   7.645    827
   3052.00   7.637    853
   3047.12   7.625    919

KBr disc