CID 16976

Nicotinic acid n-oxide

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)

InChIKey

FJCFFCXMEXZEIM-UHFFFAOYSA-N

Compound name

1-oxidopyridin-1-ium-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 3035
Patents: 139.02695 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]+	140.03423	123.1
[M+Na]+	162.01617	137.1
[M+NH4]+	157.06077	131.0
[M+K]+	177.99011	134.4
[M-H]-	138.01967	124.5
[M+Na-2H]-	160.00162	129.5
[M]+	139.02640	125.3
[M]-	139.02750	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe