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141-82-2

丙二酸(141-82-2)質(zhì)譜(MS)

產(chǎn)品名稱:丙二酸

CAS:141-82-2

分子式:C3H4O4

分子量: 104.06

InChI:InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N

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

  • 圖譜
    Mass 

    MS-NW-2634          
malonic acid
C3H4O4              (Mass of molecular ion:    104)


       Source Temperature: 200 °C
   Sample Temperature: 140 °C
   Direct, 75 eV


          12.0       2.1
      13.0       3.8
      14.0      19.3
      15.0      23.6
      16.0       2.4
      17.0       3.0
      18.0      12.2
      28.0       9.1
      29.0      10.8
      31.0       8.8
      36.0       1.0
      40.0       1.6
      41.0       9.0
      42.0     100.0
      43.0      49.1
      44.0      43.8
      45.0      63.8
      46.0       1.0
      59.0       1.1
      60.0      80.5
      61.0       1.9
      69.0       2.6
      87.0       8.6
     104.0       1.9

90 MHz in acetone-d6

90 MHz in DMSO-d6

  • 圖譜

    1H NMR 89.56 MHz
    C3 H4 O4 0.013 g : 0.5 ml acetone-d6
    malonic acid
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            11.19
      B             3.446
  

         Hz     ppm     Int.


       1002.06  11.189    476
    308.90   3.450   1000
    305.14   3.408     56

  • 圖譜

    1H NMR 89.56 MHz
    C3 H4 O4 0.013 g : 0.5 ml DMSO-d6
    malonic acid
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A            11.5
      B             3.260
  

         Hz     ppm     Int.


       1026.46  11.462     27
    292.29   3.264   1000

KBr disc

  • 圖譜

nujol mull

  • 圖譜

4880 A,200 M,powder

  • 圖譜

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