97-65-4

衣康酸(97-65-4)质谱(MS)

产品名称:衣康酸

CAS:97-65-4

分子式:C5H6O4

分子量: 130.1

InChI:InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N

Smiles:C(O)(=O)C(=C)CC(O)=O

Mass

MS-NW-2635          
methylenesuccinic acid
C5H6O4              (Mass of molecular ion:    130)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      14.0       1.9
      15.0       3.7
      17.0       2.6
      18.0      12.7
      25.0       1.3
      26.0       3.8
      27.0       9.1
      28.0       8.3
      29.0      15.4
      30.0       1.4
      31.0       6.9
      34.0       1.2
      36.0       2.1
      37.0       6.6
      38.0      13.5
      39.0     100.0
      40.0      82.6
      41.0      91.1
      42.0      35.4
      43.0      16.5
      44.0       5.8
      45.0      48.9
      46.0       2.4
      47.0       1.1
      53.0       4.0
      55.0       4.1
      56.0       3.2
      57.0      17.0
      58.0      42.5
      59.0       1.5
      60.0       5.1
      66.0       1.2
      67.0       5.5
      68.0      50.4
      69.0      12.8
      71.0       2.6
      73.0       2.4
      84.0      18.8
      85.0      24.5
      86.0      58.9
      87.0       2.8
     112.0      36.2
     113.0       6.4
     130.0       5.6

90 MHz in D2O

¹H NMR	89.56 MHz
C₅ H₆ O₄	0.041 g : 0.5 ml D₂O
methylenesuccinic acid

    Assign.     Shift(ppm)

      A             6.36
      B             5.88
      D             3.42
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    570.00   6.365    573
    527.38   5.889    468
    526.63   5.881    425
    306.38   3.421   1000
    305.56   3.412    916

in D2O

KBr disc

nujol mull

4880 A,200 M,powder

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