CID 8489

1-chloro-3-nitrobenzene

Structural Information

Molecular Formula

C₆H₄ClNO₂

SMILES

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

InChI

InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

InChIKey

KMAQZIILEGKYQZ-UHFFFAOYSA-N

Compound name

1-chloro-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 57
References: 2823
Patents: 156.99306 Da
Monoisotopic Mass: 2.5
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]+	158.00034	124.4
[M+Na]+	179.98228	139.8
[M+NH4]+	175.02688	134.2
[M+K]+	195.95622	135.3
[M-H]-	155.98578	128.5
[M+Na-2H]-	177.96773	132.8
[M]+	156.99251	128.0
[M]-	156.99361	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe