Acetylthiocholine iodide(1866-15-5) IR1
Product NameAcetylthiocholine iodide
CAS1866-15-5
Molecular FormulaC7H16INOS
Molecular Weight289.18
InChIInChI=1S/C7H16NOS.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKey NTBLZMAMTZXLBP-UHFFFAOYSA-M
Smiles[N+](C)(C)(C)CCSC(=O)C.[I-]
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MassMS-NW-0305 acetylthiocholine iodide C7H16INOS (Mass of molecular ion: 289)
Source Temperature: 200 °C Sample Temperature: 210 °C Direct, 75 eV
15.0 7.0 27.0 1.4 28.0 1.3 29.0 1.2 30.0 3.2 41.0 1.6 42.0 7.9 43.0 8.4 44.0 4.9 45.0 1.8 55.0 1.5 56.0 2.5 57.0 2.6 58.0 100.0 59.0 4.5 60.0 2.1 61.0 1.2 69.0 1.1 70.0 1.4 71.0 4.7 72.0 2.9 103.0 1.3 104.0 1.0 127.0 10.2 128.0 2.7 139.0 1.3 140.0 1.3 141.0 4.3 142.0 32.6 147.0 1.2
400 MHz in D2O
90 MHz in D2O
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1H NMR 399.65 MHz C7 H16 I N O S 0.037 g : 0.5 ml D2O acetylthiocholine iodide 
Assign. Shift(ppm)
A 3.497 B 3.308 C 3.218 D 2.429 90MHZ : HSP-05-508
Hz ppm Int.1406.74 3.520 42 1401.49 3.507 36 1399.54 3.502 41 1398.56 3.500 42 1394.90 3.491 41 1390.38 3.479 75 1329.35 3.327 56 1325.07 3.316 29 1321.04 3.306 41 1319.58 3.302 31 1312.87 3.286 39 1286.01 3.218 1000 970.70 2.429 689
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1H NMR 89.56 MHz C7 H16 I N O S 0.042 g : 0.5 ml D2O acetylthiocholine iodide Assign. Shift(ppm)
A 3.49 B 3.35 C 3.215 D 2.429 400MHZ : HSP-44-103
Hz ppm Int.317.06 3.541 28 313.31 3.499 33 310.44 3.467 59 308.06 3.440 86 306.88 3.427 102 302.38 3.377 89 302.06 3.373 90 299.13 3.340 47 298.81 3.337 47 296.94 3.316 31 296.13 3.307 31 295.19 3.297 29 288.00 3.216 1000 281.88 3.148 24 217.63 2.430 703
in D2O
KBr disc
nujol mull
