3-Thiophenemalonic acid(21080-92-2) ¹³C NMR

Product Name3-Thiophenemalonic acid

CAS 21080-92-2

Molecular FormulaC7H6O4S

Molecular Weight186.19

InChIInChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)

InChIKey GCOOGCQWQFRJEK-UHFFFAOYSA-N

SmilesC(O)(=O)C(C1C=CSC=1)C(O)=O

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Mass

MS-IW-3618          
(3-thienyl)malonic acid
C7H6O4S             (Mass of molecular ion:    186)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       2.0
      27.0       1.1
      28.0       1.5
      39.0       2.7
      44.0      23.3
      45.0      15.1
      47.0       1.1
      48.5       1.1
      50.0       1.4
      51.0       2.1
      53.0       6.8
      58.0       1.3
      69.0       3.7
      70.0       1.8
      71.0       1.5
      85.0       1.4
      95.0       1.0
      96.0       2.3
      97.0     100.0
      98.0       7.5
      99.0       4.9
     124.0       1.9
     142.0      43.1
     143.0       3.3
     144.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₆ O₄ S	0.039 g : 0.5 ml DMSO-d₆
(3-thienyl)malonic acid

    Assign.     Shift(ppm)

      A            13.
      B             7.473
      C             7.452
      D             7.126
      E             4.773
     
     J(B,C)=3.0HZ
     J(B,D)=4.9HZ
     J(C,D)=1.5HZ
     J(C,E)=0.5HZ

     Hz     ppm     Int.

   2991.15   7.485    250
   2988.16   7.477    428
   2986.23   7.473    252
   2983.24   7.465    504
   2979.82   7.457    417
   2978.97   7.454    481
   2978.54   7.453    511
   2977.47   7.451    288
   2976.83   7.449    292
   2975.98   7.447    237
   2975.55   7.446    245
   2851.19   7.135    359
   2849.69   7.131    387
   2846.27   7.122    341
   2844.78   7.119    367
   1908.63   4.776   1000

in DMSO-d6