1124-13-6

反式-1,2-环丁二酸(1124-13-6)质谱(MS)

产品名称:反式-1,2-环丁二酸

CAS:1124-13-6

分子式:C6H8O4

分子量: 144.13

InChI:InChI=1/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/s3

InChIKey: SUSAGCZZQKACKE-APQYWOSTNA-N

Smiles:[C@@H]1(C(O)=O)CC[C@H]1C(O)=O |&1:0,6,r|

Mass

MS-NW-7096          
(+-)-trans-1,2-cyclobutanedicarboxylic acid
C6H8O4              (Mass of molecular ion:    144)

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

      14.0       1.0
      15.0       2.4
      17.0       1.6
      18.0       6.2
      25.0       1.2
      26.0      18.2
      27.0      70.4
      28.0      33.4
      29.0      25.4
      31.0       3.6
      37.0       1.7
      38.0       3.3
      39.0      24.3
      40.0       2.5
      41.0      16.1
      42.0       9.3
      43.0      39.9
      44.0       9.1
      45.0      39.3
      46.0       2.9
      49.0       1.3
      50.0       5.4
      51.0       7.9
      52.0       4.6
      53.0      38.9
      54.0      25.3
      55.0      69.7
      56.0       9.9
      57.0      17.5
      58.0       6.0
      60.0       1.9
      68.0       1.4
      69.0      12.1
      70.0      12.7
      71.0      14.6
      72.0      16.0
      73.0      50.7
      74.0       2.2
      80.0       7.8
      81.0      26.7
      82.0      17.1
      83.0       2.4
      84.0       1.4
      85.0       1.9
      86.0       1.4
      88.0       1.2
      97.0      10.4
      98.0     100.0
      99.0      38.1
     100.0      11.7
     108.0      15.0
     109.0       1.2
     117.0      13.7
     126.0      75.5
     127.0       8.2

400 MHz in D2O

¹H NMR	399.65 MHz
C₆ H₈ O₄	0.036 g : 0.5 ml D₂O
(+-)-trans-1,2-cyclobutanedicarboxylic acid

    Assign.     Shift(ppm)

      B             3.446
      C             2.173
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

   1385.86   3.468    374
   1384.28   3.464    289
   1383.18   3.461    331
   1379.27   3.452    518
   1376.71   3.445    905
   1375.49   3.442    448
   1374.39   3.439    378
   1370.36   3.429    385
   1368.16   3.424    368
    877.32   2.196    250
    875.24   2.191    434
    873.29   2.186    816
    872.07   2.183   1000
    870.12   2.178    969
    867.68   2.172    900
    864.87   2.165    995
    863.28   2.161    891
    860.96   2.155    356
    858.76   2.149    209
    856.57   2.144    164

in D2O