Acetylcholine chloride(60-31-1) 13C NMR
Product NameAcetylcholine chloride
CAS60-31-1
Molecular FormulaC7H16ClNO2
Molecular Weight181.66
InChIInChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKey JUGOREOARAHOCO-UHFFFAOYSA-M
SmilesO(C(C)=O)CC[N+](C)(C)C.[Cl-]
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MassMS-NW-4870 acetylcholine chloride C7H16ClNO2 (Mass of molecular ion: 181)
Source Temperature: 230 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 7.7 18.0 1.5 27.0 1.8 28.0 2.6 29.0 1.5 30.0 4.1 41.0 1.5 42.0 13.7 43.0 14.5 44.0 4.3 45.0 1.2 47.0 1.4 49.0 1.6 50.0 16.3 52.0 5.2 56.0 5.1 57.0 2.6 58.0 100.0 59.0 4.3 70.0 1.8 71.0 10.2 72.0 3.2 87.0 1.4 88.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H16 Cl N O2 0.046 g : 0.5 ml CDCl3 acetylcholine chloride 
Assign. Shift(ppm)
A 4.60 B 4.17 C 3.562 D 2.128
Hz ppm Int.416.06 4.646 33 412.56 4.607 45 411.88 4.599 45 410.81 4.587 44 409.06 4.568 49 408.38 4.560 50 407.88 4.555 49 377.31 4.213 63 375.38 4.192 53 372.63 4.161 51 372.44 4.159 51 370.94 4.142 48 368.13 4.111 40 319.00 3.562 1000 190.56 2.128 789
in CDCl3
KBr disc
liquid film
nujol mull
