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4940-39-0

4-苯并吡喃酮-2-羧酸(4940-39-0)质谱(MS)

分子式:C10H6O4

分子量: 190.15

InChI:InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)

InChIKey: RVMGXWBCQGAWBR-UHFFFAOYSA-N

Smiles:C1(C(O)=O)OC2=CC=CC=C2C(=O)C=1

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    Mass

    MS-IW-0751          
    4-oxo-4H-chromene-2-carboxylic acid
    C10H6O4             (Mass of molecular ion:    190)
    

       Source Temperature: 160 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          17.0       2.9
          18.0      18.3
          28.0       1.4
          38.0       1.4
          39.0       2.6
          44.0       3.7
          45.0       1.1
          50.0       4.9
          51.0       1.8
          53.0       2.3
          62.0       2.0
          63.0       7.1
          64.0       5.8
          67.0       3.4
          69.0       4.8
          74.0       2.1
          75.0       2.3
          76.0       4.2
          77.0       1.8
          78.0       2.2
          89.0       9.0
          90.0       3.3
          92.0      16.9
          93.0       1.4
         106.0       1.1
         117.0       1.1
         118.0       2.8
         120.0      15.8
         121.0       1.6
         134.0       4.4
         145.0      11.3
         146.0       6.8
         162.0      34.3
         163.0       3.6
         190.0     100.0
         191.0      11.4
         192.0       1.4
         204.0       1.3
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C10 H6 O4 0.038 g : 0.5 ml DMSO-d6
    4-oxo-4H-chromene-2-carboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.063 C 7.887 D 7.737 E 7.551 F 6.931

         Hz     ppm     Int.
    

       3227.78   8.077    178
       3226.07   8.073    197
       3219.73   8.057    197
       3218.26   8.053    210
       3161.87   7.912    105
       3160.16   7.908    104
       3154.79   7.894    133
       3153.32   7.891    208
       3151.61   7.886    146
       3146.24   7.873    160
       3144.53   7.869    150
       3096.44   7.748    243
       3095.95   7.747    255
       3087.89   7.727    202
       3087.40   7.726    191
       3026.12   7.572    136
       3025.15   7.570    135
       3018.07   7.552    232
       3017.09   7.550    159
       3010.99   7.535    123
       3010.01   7.532    118
       2770.02   6.932   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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