S-Butyrylthiocholine Iodide(1866-16-6) IR2
Product NameS-Butyrylthiocholine Iodide
CAS1866-16-6
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-]
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MassMS-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
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1H NMR 399.65 MHz C9 H20 I N O S 0.041 g : 0.5 ml DMSO-d6 S-butyrylthiocholine iodide 
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
KBr disc
nujol mull
