CID 151201

4319-52-2

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H9NO2/c1-6(9)7-3-2-4-8(10)5-7/h2-6,9H,1H3

InChIKey

BKEWBKVKOXHXOQ-UHFFFAOYSA-N

Compound name

1-(1-oxidopyridin-1-ium-3-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 139.06332 Da
Monoisotopic Mass: -0.6
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]+	140.070596	126.1
[M+Na]+	162.052538	134.1
[M-H]-	138.056044	126.2
[M+NH4]+	157.097143	144.9
[M+K]+	178.026478	127.7
[M+H-H2O]+	122.060580	125.5
[M+HCOO]-	184.061521	147.2
[M+CH3COO]-	198.077171	161.2
[M+Na-2H]-	160.037986	134.4
[M]+	139.06277142	122.9
[M]-	139.06386858	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe