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6313-54-8

2-氯异烟酸(6313-54-8)质谱(MS)

产品名称:2-氯异烟酸

CAS:6313-54-8

分子式:C6H4ClNO2

分子量: 157.55

InChI:InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)

InChIKey: QXCOHSRHFCHCHN-UHFFFAOYSA-N

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

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    Mass

    MS-IW-6990          
    2-chloro-4-pyridinecarboxylic acid
    C6H4ClNO2           (Mass of molecular ion:    157)
    

       Source Temperature: 150 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          18.0       4.2
          28.0       1.5
          38.0       1.1
          39.0       1.6
          45.0       2.2
          49.0       1.3
          50.0       7.5
          51.0       7.4
          52.0       1.5
          56.0       1.8
          66.0       3.7
          75.0       1.3
          76.0       4.9
          77.0       1.6
          78.0       4.5
          85.0       5.4
          86.0       1.0
          87.0       1.9
          94.0       1.7
         104.0       2.1
         112.0      12.0
         113.0       1.0
         114.0       3.9
         122.0      29.9
         123.0       2.2
         128.0       1.0
         139.0       2.6
         140.0      16.0
         141.0       1.9
         142.0       5.2
         157.0     100.0
         158.0       7.3
         159.0      32.5
         160.0       2.4
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C6 H4 Cl N O2 0.039 g : 0.5 ml DMSO-d6
    2-chloro-4-pyridinecarboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.631 C 7.85 D 7.84

         Hz     ppm     Int.
    

       3451.90   8.638    381
       3450.93   8.635    338
       3447.02   8.626    366
       3446.29   8.624    335
       3138.67   7.854    254
       3137.70   7.852    793
       3137.21   7.850    740
       3136.47   7.849   1000
       3135.50   7.846    210
       3131.59   7.836    410
       3130.37   7.833    268
    

in DMSO-d6

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KBr disc

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nujol mull

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