THIAZOLIDINE-2,4-DICARBOXYLIC ACID(30097-06-4) ¹H NMR

Product NameTHIAZOLIDINE-2,4-DICARBOXYLIC ACID

CAS 30097-06-4

Molecular FormulaC5H7NO4S

Molecular Weight177.18

InChIInChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)

InChIKey DAXBISKSIDBYEU-UHFFFAOYSA-N

SmilesS1CC(C(O)=O)NC1C(O)=O

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Mass

MS-IW-2659          
2,4-thiazolidinedicarboxylic acid
C5H7NO4S            (Mass of molecular ion:    177)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       2.2
      18.0      10.6
      26.0       1.4
      27.0       4.9
      28.0      13.7
      29.0       1.9
      30.0       2.8
      31.0       1.7
      32.0       1.0
      33.0       1.0
      34.0       2.1
      40.0       1.4
      41.0       2.7
      42.0       4.3
      43.0       6.8
      44.0      15.4
      45.0      10.9
      46.0       2.2
      47.0       2.1
      54.0       4.7
      55.0       2.5
      56.0       2.1
      57.0       4.1
      58.0       7.0
      59.0      24.6
      60.0       2.9
      61.0       4.2
      68.0       1.1
      73.0       1.0
      74.0       1.4
      85.0       4.8
      86.0      75.6
      87.0       9.3
      88.0       6.1
     100.0       1.3
     105.0       1.5
     113.0       1.6
     132.0     100.0
     133.0       6.8
     134.0       5.1
     177.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₇ N O₄ S	0.038 g : 0.5 ml DMSO-d₆
2,4-thiazolidinedicarboxylic acid

    Assign.     Shift(ppm)

      A             6.
      B             5.000
      C             4.892
      D             4.236
      E             3.820
      F             3.306
      G             3.147
      J             2.926
      K             2.733
     
     ASSIGNED BY C-H COSY.
     CIS AND TRANS MIXTURE.
     J(D,J)=5.8HZ
     J(D,G)=6.7HZ
     J(E,F)=6.4HZ
     J(E,K)=9.6HZ
     J(F,K)=-10.1HZ
     J(G,J)=-10.1HZ

     Hz     ppm     Int.

   1998.44   5.001    593
   1955.11   4.893   1000
   1699.52   4.253    126
   1693.27   4.237    228
   1687.01   4.222    128
   1535.19   3.842    200
   1528.78   3.826    245
   1525.57   3.818    247
   1519.17   3.802    221
   1329.80   3.328    209
   1323.39   3.312    201
   1319.73   3.303    220
   1313.32   3.287    210
   1266.78   3.170    136
   1260.07   3.153    146
   1256.71   3.145    177
   1250.00   3.128    157
   1177.06   2.946    162
   1171.26   2.931    158
   1166.99   2.921    133
   1161.04   2.906    127
   1101.84   2.758    234
   1091.92   2.733    359
   1082.15   2.708    207

in DMSO-d6