CID 137630

3-nitropyridine

Structural Information

Molecular Formula

C₅H₄N₂O₂

SMILES

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

InChI

InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H

InChIKey

QLILRKBRWXALIE-UHFFFAOYSA-N

Compound name

3-nitropyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 5636
Patents: 124.027275 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]+	125.03455	118.7
[M+Na]+	147.01649	126.8
[M-H]-	123.02000	121.5
[M+NH4]+	142.06110	138.8
[M+K]+	162.99043	122.1
[M+H-H2O]+	107.02454	117.3
[M+HCOO]-	169.02548	144.6
[M+CH3COO]-	183.04113	163.2
[M+Na-2H]-	145.00194	130.1
[M]+	124.02673	116.6
[M]-	124.02782	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe