PROPIONYLTHIOCHOLINE IODIDE(1866-73-5) IR1
Product NamePROPIONYLTHIOCHOLINE IODIDE
CAS1866-73-5
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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MassMS-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
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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
