PROPIONYLTHIOCHOLINE IODIDE(1866-73-5) IR1

Product NamePROPIONYLTHIOCHOLINE IODIDE

CAS 1866-73-5

Molecular FormulaC8H18INOS

Molecular Weight303.2

InChIInChI=1S/C8H18NOS.HI/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1

InChIKey BJQIXLJDWWVGAE-UHFFFAOYSA-M

Smiles[N+](C)(C)(C)CCSC(=O)CC.[I-]

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Mass

MS-NW-9524          
S-propionylthiocholine iodide
C8H18INOS           (Mass of molecular ion:    303)

   Source Temperature: 180 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       3.7
      18.0       3.3
      27.0       1.9
      28.0       1.9
      29.0       3.9
      30.0       3.1
      42.0       4.8
      43.0       1.8
      44.0       3.7
      45.0       1.0
      56.0       2.8
      57.0       9.2
      58.0     100.0
      59.0       4.7
      60.0       1.6
      70.0       1.0
      71.0       9.6
      72.0       3.3
     104.0       1.2
     127.0       9.4
     128.0       1.7
     139.0       1.5
     140.0       1.4
     141.0       5.5
     142.0      44.8
     161.0       1.0

90 MHz in D2O

¹H NMR	89.56 MHz
C₈ H₁₈ I N O S	0.040 g : 0.5 ml D₂O
S-propionylthiocholine iodide

    Assign.     Shift(ppm)

      A             3.47
      B             3.35
      C             3.216
      D             2.704
      E             1.157

     Hz     ppm     Int.

    311.94   3.484     32
    309.38   3.455     61
    307.13   3.430     91
    306.06   3.418    105
    302.00   3.373    100
    301.69   3.369     99
    299.63   3.346     53
    298.81   3.337     51
    297.38   3.321     33
    297.25   3.320     33
    296.94   3.316     33
    296.25   3.308     34
    295.44   3.299     30
    288.06   3.217   1000
    254.44   2.842     31
    246.56   2.754    105
    239.06   2.670    117
    232.06   2.592     44
    231.50   2.585     40
    110.94   1.239    132
    103.63   1.158    277
     96.00   1.072    110

in D2O

KBr disc

nujol mull

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