CID 1514301

5-nitronicotinic acid

Structural Information

Molecular Formula

C₆H₄N₂O₄

SMILES

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

InChI

InChI=1S/C6H4N2O4/c9-6(10)4-1-5(8(11)12)3-7-2-4/h1-3H,(H,9,10)

InChIKey

TZAGBVHIUUFVCJ-UHFFFAOYSA-N

Compound name

5-nitropyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 153
Patents: 168.0171 Da
Monoisotopic Mass: 0.2
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]+	169.02438	127.9
[M+Na]+	191.00632	135.7
[M-H]-	167.00982	129.5
[M+NH4]+	186.05092	145.3
[M+K]+	206.98026	130.6
[M+H-H2O]+	151.01436	126.4
[M+HCOO]-	213.01530	151.5
[M+CH3COO]-	227.03095	168.3
[M+Na-2H]-	188.99177	136.6
[M]+	168.01655	126.0
[M]-	168.01765	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe