CID 24844633

Methyl nicotinate ethiodide

Structural Information

Molecular Formula

C₉H₁₂NO₂

SMILES

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

InChI

InChI=1S/C9H12NO2/c1-3-10-6-4-5-8(7-10)9(11)12-2/h4-7H,3H2,1-2H3/q+1

InChIKey

CVSCOWLLIFGJFS-UHFFFAOYSA-N

Compound name

methyl 1-ethylpyridin-1-ium-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 166.0868 Da
Monoisotopic Mass: 1.1
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	134.5
[M+Na]+	189.07602	142.9
[M-H]-	165.07952	137.4
[M+NH4]+	184.12062	153.8
[M+K]+	205.04996	136.5
[M+H-H2O]+	149.08406	130.9
[M+HCOO]-	211.08500	157.2
[M+CH3COO]-	225.10065	171.6
[M+Na-2H]-	187.06147	143.1
[M]+	166.08625	135.5
[M]-	166.08735	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe