CID 3048409

Acetoxymethylpyridinium chloride

Structural Information

Molecular Formula

C₈H₁₀NO₂

SMILES

CC(=O)OC[N+]1=CC=CC=C1

InChI

InChI=1S/C8H10NO2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/q+1

InChIKey

CVALVQJZQFHELD-UHFFFAOYSA-N

Compound name

pyridin-1-ium-1-ylmethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 152.07115 Da
Monoisotopic Mass: 0.9
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]+	153.078426	130.6
[M+Na]+	175.060368	138.5
[M-H]-	151.063874	133.3
[M+NH4]+	170.104973	150.1
[M+K]+	191.034308	132.3
[M+H-H2O]+	135.068410	126.9
[M+HCOO]-	197.069351	153.6
[M+CH3COO]-	211.085001	167.5
[M+Na-2H]-	173.045816	140.4
[M]+	152.07060142	130.8
[M]-	152.07169858	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe