CID 16632

Benzoylcholine chloride

Structural Information

Molecular Formula

C₁₂H₁₈NO₂

SMILES

C[N+](C)(C)CCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1

InChIKey

HOPVGFKDVOOCHD-UHFFFAOYSA-N

Compound name

2-benzoyloxyethyl(trimethyl)azanium

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 88
References: 639
Patents: 208.13376 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.14104	145.8
[M+Na]+	231.12298	151.9
[M-H]-	207.12648	150.8
[M+NH4]+	226.16758	165.1
[M+K]+	247.09692	145.7
[M+H-H2O]+	191.13102	142.5
[M+HCOO]-	253.13196	169.6
[M+CH3COO]-	267.14761	184.7
[M+Na-2H]-	229.10843	155.0
[M]+	208.13321	147.2
[M]-	208.13431	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe