CID 1993

Methacholine

Structural Information

Molecular Formula

C₈H₁₈NO₂

SMILES

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

InChI

InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1

InChIKey

NZWOPGCLSHLLPA-UHFFFAOYSA-N

Compound name

2-acetyloxypropyl(trimethyl)azanium

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 7534
References: 18387
Patents: 160.13376 Da
Monoisotopic Mass: 0.6
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]+	161.14104	132.9
[M+Na]+	183.12298	139.3
[M-H]-	159.12648	135.1
[M+NH4]+	178.16758	154.5
[M+K]+	199.09692	135.5
[M+H-H2O]+	143.13102	131.4
[M+HCOO]-	205.13196	155.5
[M+CH3COO]-	219.14761	178.1
[M+Na-2H]-	181.10843	140.6
[M]+	160.13321	134.6
[M]-	160.13431	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe