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Back ChemicalBook Home>CAS DataBase List>505-73-7More Spectrum> THIODIGLYCOLIC ACID(505-73-7) IR1

THIODIGLYCOLIC ACID(505-73-7) IR1

Product NameTHIODIGLYCOLIC ACID

CAS505-73-7

Molecular FormulaC4H6O4S2

Molecular Weight182.22

InChIInChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

InChIKey DLLMHEDYJQACRM-UHFFFAOYSA-N

SmilesS(CC(O)=O)SCC(O)=O


  • Mass

    MS-NW-5423          
    dithiodiacetic acid
    C4H6O4S2            (Mass of molecular ion:    182)
    

       Source Temperature: 150 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          13.0       1.8
          14.0       7.7
          15.0       2.6
          17.0       1.6
          18.0       5.0
          28.0       7.8
          29.0       9.3
          31.0      15.2
          32.0       5.4
          33.0       3.5
          34.0       2.7
          41.0       2.9
          42.0      26.1
          43.0      16.8
          44.0      16.3
          45.0      99.3
          46.0      89.8
          47.0      85.8
          48.0       9.1
          49.0       4.4
          59.0       4.3
          60.0      15.9
          61.0       1.4
          63.0       7.6
          64.0      13.6
          65.0       1.5
          66.0       1.8
          73.0       1.1
          74.0      24.1
          75.0      12.1
          76.0       7.8
          77.0       3.9
          78.0      17.1
          79.0      82.0
          80.0       4.0
          81.0      20.0
          82.0       1.2
          83.0       1.5
          87.0       1.2
          90.0      12.6
          91.0       8.1
          92.0      66.6
          93.0      22.2
          94.0       4.8
          95.0      15.8
          97.0       1.5
         103.0       1.5
         105.0       8.6
         106.0       6.7
         107.0       5.7
         109.0      31.5
         110.0       1.3
         111.0       2.8
         119.0      20.8
         120.0       3.6
         121.0       2.4
         122.0       2.2
         123.0       6.9
         124.0       1.1
         136.0       1.5
         137.0      15.6
         138.0       5.1
         139.0       1.9
         164.0      33.5
         165.0       2.7
         166.0       3.4
         182.0     100.0
         183.0       6.4
         184.0      10.3
    

parameter in DMSO-d6


  • 1H NMR 300 MHz
    C4 H6 O4 S2 0.05 ml : 0.5 ml DMSO-d6
    dithiodiacetic acid
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 3.627

         Hz     ppm     Int.
    

       1088.10   3.627   1000
    

in D2O

in DMSO-d6





KBr disc



nujol mull



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