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619-82-9

反式-1,4-环己二羧酸(619-82-9)核磁图(13CNMR)

分子式:C8H12O4

分子量: 172.18

InChI:InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-

InChIKey: PXGZQGDTEZPERC-IZLXSQMJSA-N

Smiles:[C@@H]1(C(O)=O)CC[C@@H](C(O)=O)CC1

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    Mass

    MS-NW-1667          
    trans-1,4-cyclohexanedicarboxylic acid
    C8H12O4             (Mass of molecular ion:    172)
    

       Source Temperature: 200 °C
       Sample Temperature: 180 °C
       Direct, 75 eV
    

          18.0       2.0
          26.0       1.3
          27.0      14.1
          28.0       2.7
          29.0       8.2
          31.0       1.5
          38.0       1.0
          39.0      16.5
          40.0       2.6
          41.0      24.4
          42.0       1.9
          43.0      18.2
          45.0       6.8
          47.0       1.1
          50.0       1.3
          51.0       3.0
          52.0       1.7
          53.0       9.9
          54.0      16.5
          55.0      12.7
          56.0       1.2
          57.0       3.7
          65.0       1.6
          66.0       5.1
          67.0      18.5
          68.0       3.5
          69.0       3.3
          71.0       1.0
          73.0       6.8
          77.0       3.5
          79.0      11.2
          80.0      27.2
          81.0     100.0
          82.0       8.3
          83.0       1.3
          85.0       1.2
          86.0       3.7
          94.0       1.7
          95.0       3.7
          97.0       3.2
          98.0       1.7
          99.0       1.3
         108.0      41.4
         109.0      13.7
         110.0       1.3
         111.0       2.5
         112.0       4.6
         125.0       1.3
         126.0      53.5
         127.0       6.0
         136.0       5.7
         154.0      22.8
         155.0       2.2
    

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in DMSO-d6

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KBr disc

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nujol mull

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4880 A,200 M,powder

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