CID 7443

3,4-dichloronitrobenzene

Structural Information

Molecular Formula

C₆H₃Cl₂NO₂

SMILES

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

InChI

InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

InChIKey

NTBYINQTYWZXLH-UHFFFAOYSA-N

Compound name

1,2-dichloro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 110
References: 1514
Patents: 190.95409 Da
Monoisotopic Mass: 3.1
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]+	191.96137	130.5
[M+Na]+	213.94331	146.6
[M+NH4]+	208.98791	140.3
[M+K]+	229.91725	141.6
[M-H]-	189.94681	134.4
[M+Na-2H]-	211.92876	138.5
[M]+	190.95354	134.5
[M]-	190.95464	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe