CID 187

Acetylcholine

Structural Information

Molecular Formula

C₇H₁₆NO₂

SMILES

CC(=O)OCC[N+](C)(C)C

InChI

InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

InChIKey

OIPILFWXSMYKGL-UHFFFAOYSA-N

Compound name

2-acetyloxyethyl(trimethyl)azanium

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 68700
References: 104248
Patents: 146.1181 Da
Monoisotopic Mass: 0.2
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]+	147.12538	128.6
[M+Na]+	169.10732	135.7
[M-H]-	145.11082	130.9
[M+NH4]+	164.15192	150.8
[M+K]+	185.08126	131.6
[M+H-H2O]+	129.11536	127.2
[M+HCOO]-	191.11630	152.5
[M+CH3COO]-	205.13195	174.3
[M+Na-2H]-	167.09277	138.0
[M]+	146.11755	130.7
[M]-	146.11865	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe