CID 3047226

63065-25-8

Structural Information

Molecular Formula

C₉H₁₂NO₂

SMILES

CC1=[N+](C=C(C=C1)C(=O)OC)C

InChI

InChI=1S/C9H12NO2/c1-7-4-5-8(6-10(7)2)9(11)12-3/h4-6H,1-3H3/q+1

InChIKey

BJISBXNHQXQHPW-UHFFFAOYSA-N

Compound name

methyl 1,6-dimethylpyridin-1-ium-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 166.0868 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]+	167.09408	132.2
[M+Na]+	189.07602	147.7
[M+NH4]+	184.12062	141.3
[M+K]+	205.04996	142.5
[M-H]-	165.07952	135.3
[M+Na-2H]-	187.06147	139.9
[M]+	166.08625	135.6
[M]-	166.08735	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe