CID 207256

29487-13-6

Structural Information

Molecular Formula

C₈H₁₀NO₂

SMILES

CC(=O)OC1=C[N+](=CC=C1)C

InChI

InChI=1S/C8H10NO2/c1-7(10)11-8-4-3-5-9(2)6-8/h3-6H,1-2H3/q+1

InChIKey

YYKRQRBANCRTDA-UHFFFAOYSA-N

Compound name

(1-methylpyridin-1-ium-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 152.07115 Da
Monoisotopic Mass: 0.7
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]+	153.07843	129.6
[M+Na]+	175.06037	138.5
[M-H]-	151.06387	132.8
[M+NH4]+	170.10497	149.5
[M+K]+	191.03431	132.3
[M+H-H2O]+	135.06841	126.3
[M+HCOO]-	197.06935	152.7
[M+CH3COO]-	211.08500	168.5
[M+Na-2H]-	173.04582	138.9
[M]+	152.07060	130.3
[M]-	152.07170	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe