CID 3904026

2-bromo-4-nitropyridine n-oxide

Structural Information

Molecular Formula

C₅H₃BrN₂O₃

SMILES

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

InChI

InChI=1S/C5H3BrN2O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H

InChIKey

IRBDHXCXCSFNEQ-UHFFFAOYSA-N

Compound name

2-bromo-4-nitro-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 194
Patents: 217.9327 Da
Monoisotopic Mass: 0.7
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]+	218.939976	139.2
[M+Na]+	240.921918	150.9
[M-H]-	216.925424	143.8
[M+NH4]+	235.966523	158.1
[M+K]+	256.895858	132.9
[M+H-H2O]+	200.929960	147.4
[M+HCOO]-	262.930901	161.0
[M+CH3COO]-	276.946551	171.1
[M+Na-2H]-	238.907366	150.4
[M]+	217.93215142	155.0
[M]-	217.93324858	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe