CID 6945

2-chloronitrobenzene

Structural Information

Molecular Formula

C₆H₄ClNO₂

SMILES

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

InChI

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

InChIKey

BFCFYVKQTRLZHA-UHFFFAOYSA-N

Compound name

1-chloro-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 72
References: 15030
Patents: 156.99306 Da
Monoisotopic Mass: 2.2
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]+	158.000336	126.3
[M+Na]+	179.982278	135.3
[M-H]-	155.985784	130.2
[M+NH4]+	175.026883	147.3
[M+K]+	195.956218	128.7
[M+H-H2O]+	139.990320	126.8
[M+HCOO]-	201.991261	148.4
[M+CH3COO]-	216.006911	168.7
[M+Na-2H]-	177.967726	135.4
[M]+	156.99251142	126.5
[M]-	156.99360858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe