CID 78410

4685-10-3

Structural Information

Molecular Formula

C₈H₁₀NO₂

SMILES

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

InChI

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

InChIKey

PUCDEIAKSXKMSO-UHFFFAOYSA-N

Compound name

methyl 1-methylpyridin-1-ium-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 152.07115 Da
Monoisotopic Mass: 0.8
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	129.6
[M+Na]+	175.060368	138.5
[M-H]-	151.063874	132.8
[M+NH4]+	170.104973	149.5
[M+K]+	191.034308	132.3
[M+H-H2O]+	135.068410	126.3
[M+HCOO]-	197.069351	152.7
[M+CH3COO]-	211.085001	168.5
[M+Na-2H]-	173.045816	138.9
[M]+	152.07060142	130.3
[M]-	152.07169858	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe