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Back ChemicalBook Home>CAS DataBase List>1866-16-6More Spectrum> S-Butyrylthiocholine Iodide(1866-16-6) IR1

1866-16-6

S-Butyrylthiocholine Iodide(1866-16-6) IR1

Molecular FormulaC9H20INOS

Molecular Weight317.23

InChIInChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1

InChIKey WEQAAFZDJROSBF-UHFFFAOYSA-M

SmilesC(CSC(=O)CCC)[N+](C)(C)C.[I-]

  • S-Butyrylthiocholine Iodide(1866-16-6) IR1
    Mass

    MS-NW-7439          
    S-butyrylthiocholine iodide
    C9H20INOS           (Mass of molecular ion:    317)
    

       Source Temperature: 200 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          15.0       2.4
          18.0       2.5
          27.0       2.5
          30.0       1.6
          41.0       2.6
          42.0       5.3
          43.0       5.8
          44.0       3.0
          56.0       1.8
          57.0       1.7
          58.0     100.0
          59.0       3.9
          70.0       1.0
          71.0       7.3
          72.0       2.6
         104.0       1.0
         127.0       6.4
         141.0       3.0
         142.0      20.8
    

400 MHz in DMSO-d6

  • S-Butyrylthiocholine Iodide(1866-16-6) IR1

    1H NMR 399.65 MHz
    C9 H20 I N O S 0.041 g : 0.5 ml DMSO-d6
    S-butyrylthiocholine iodide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.436 B 3.256 C 3.162 D 2.639 E 1.608 F 0.904

         Hz     ppm     Int.
    

       1382.20   3.459     39
       1376.59   3.445     39
       1375.00   3.441     45
       1374.02   3.439     44
       1370.48   3.430     39
       1365.84   3.418     70
       1312.38   3.284     67
       1307.74   3.273     37
       1303.71   3.263     44
       1303.34   3.262     44
       1301.64   3.257     37
       1296.02   3.243     38
       1263.92   3.163   1000
       1062.13   2.658     96
       1054.93   2.640    193
       1047.73   2.622    103
        653.69   1.636     57
        646.36   1.618    115
        639.04   1.599    113
        631.71   1.581     59
        368.53   0.923    179
        361.21   0.904    361
        353.76   0.886    161
    

in DMSO-d6

  • S-Butyrylthiocholine Iodide(1866-16-6) IR1

KBr disc

  • S-Butyrylthiocholine Iodide(1866-16-6) IR1

nujol mull

  • S-Butyrylthiocholine Iodide(1866-16-6) IR1

S-Butyrylthiocholine Iodide(1866-16-6) IR1 Atlas of Related Products

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