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Back ChemicalBook Home>CAS DataBase List>6326-83-6More Spectrum> BIS(CARBOXYMETHYL) TRITHIOCARBONATE(6326-83-6) 13C NMR

BIS(CARBOXYMETHYL) TRITHIOCARBONATE(6326-83-6) 13C NMR

Molecular FormulaC5H6O4S3

Molecular Weight226.29

InChIInChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

InChIKey GQECANUIPBFPLA-UHFFFAOYSA-N

SmilesC(SCC(O)=O)(SCC(O)=O)=S


  • Mass

    MS-NW-6280          
    bis(carboxymethyl) trithiocarbonate
    C5H6O4S3            (Mass of molecular ion:    226)
    

       Source Temperature: 170 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          12.0       1.1
          13.0       1.9
          14.0       6.5
          15.0       1.3
          17.0       1.5
          18.0       5.7
          28.0       8.3
          29.0       5.5
          31.0       7.8
          32.0      18.2
          33.0       4.0
          34.0       2.8
          36.0       1.1
          38.0       1.1
          41.0       2.8
          42.0      19.1
          43.0       3.8
          44.0      15.4
          45.0      54.9
          46.0     100.0
          47.0      90.2
          48.0       8.4
          49.0       4.4
          57.0       1.4
          58.0       1.7
          59.0      12.2
          60.0      35.8
          61.0       1.7
          62.0       1.8
          63.0       3.9
          64.0       7.4
          74.0      56.1
          75.0       5.4
          76.0      24.6
          77.0       4.3
          78.0       5.9
          79.0       2.3
          90.0       3.1
          91.0       4.8
          92.0      50.9
          93.0       8.0
          94.0       3.0
         105.0       1.6
         106.0       5.7
         107.0      15.3
         108.0       1.5
         109.0       1.7
         119.0       1.5
         134.0      36.1
         135.0      22.0
         136.0       4.6
         137.0       2.3
         148.0       6.7
         149.0       1.5
         150.0       1.4
         166.0       1.3
         167.0       1.1
         226.0      12.8
         227.0       1.1
         228.0       2.0
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C5 H6 O4 S3 0.040 g : 0.5 ml DMSO-d6
    bis(carboxymethyl) trithiocarbonate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.0 B 4.258

         Hz     ppm     Int.
    

       1701.99   4.259   1000
    

in DMSO-d6



KBr disc



nujol mull





BIS(CARBOXYMETHYL) TRITHIOCARBONATE(6326-83-6) 13C NMR Atlas of Related Products

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