CID 72661

Nicotinamide n-oxide

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

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

InChI

InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)

InChIKey

USSFUVKEHXDAPM-UHFFFAOYSA-N

Compound name

1-oxidopyridin-1-ium-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 29
References: 2443
Patents: 138.04292 Da
Monoisotopic Mass: -1.3
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]+	139.050196	123.8
[M+Na]+	161.032138	132.0
[M-H]-	137.035644	124.9
[M+NH4]+	156.076743	142.6
[M+K]+	177.006078	125.6
[M+H-H2O]+	121.040180	122.7
[M+HCOO]-	183.041121	147.3
[M+CH3COO]-	197.056771	163.7
[M+Na-2H]-	159.017586	132.4
[M]+	138.04237142	119.6
[M]-	138.04346858	119.6

Literature stripe

literature stripe

Patent stripe

patents stripe