CID 3052615

1-(2-(acetyloxy)ethyl)-4-methylpyridinium bromide

Structural Information

Molecular Formula

C₁₀H₁₄NO₂

SMILES

CC1=CC=[N+](C=C1)CCOC(=O)C

InChI

InChI=1S/C10H14NO2/c1-9-3-5-11(6-4-9)7-8-13-10(2)12/h3-6H,7-8H2,1-2H3/q+1

InChIKey

MYLZHQRZUJQMCN-UHFFFAOYSA-N

Compound name

2-(4-methylpyridin-1-ium-1-yl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 180.10245 Da
Monoisotopic Mass: 1.2
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]+	181.109726	139.3
[M+Na]+	203.091668	147.3
[M-H]-	179.095174	142.1
[M+NH4]+	198.136273	158.0
[M+K]+	219.065608	140.6
[M+H-H2O]+	163.099710	135.5
[M+HCOO]-	225.100651	161.7
[M+CH3COO]-	239.116301	174.6
[M+Na-2H]-	201.077116	147.4
[M]+	180.10190142	140.7
[M]-	180.10299858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.