CID 87029

17282-40-5

Structural Information

Molecular Formula

C₉H₁₂NO₂

SMILES

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

InChI

InChI=1S/C9H12NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h3-7H,2,8H2,1H3/q+1

InChIKey

YVYHSLJKEUXGQB-UHFFFAOYSA-N

Compound name

ethyl 2-pyridin-1-ium-1-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 216
Patents: 166.0868 Da
Monoisotopic Mass: 1.4
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	135.4
[M+Na]+	189.07602	142.8
[M-H]-	165.07952	137.9
[M+NH4]+	184.12062	154.3
[M+K]+	205.04996	136.4
[M+H-H2O]+	149.08406	131.5
[M+HCOO]-	211.08500	158.1
[M+CH3COO]-	225.10065	170.5
[M+Na-2H]-	187.06147	144.6
[M]+	166.08625	136.0
[M]-	166.08735	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe