CID 13428

2,3,4,5-tetrachloronitrobenzene

Structural Information

Molecular Formula

C₆HCl₄NO₂

SMILES

C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H

InChIKey

MTBYTWZDRVOMBR-UHFFFAOYSA-N

Compound name

1,2,3,4-tetrachloro-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 13
References: 1066
Patents: 258.87613 Da
Monoisotopic Mass: 4.9
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]+	259.883406	148.7
[M+Na]+	281.865348	158.5
[M-H]-	257.868854	148.8
[M+NH4]+	276.909953	165.5
[M+K]+	297.839288	150.3
[M+H-H2O]+	241.873390	151.5
[M+HCOO]-	303.874331	153.9
[M+CH3COO]-	317.889981	189.0
[M+Na-2H]-	279.850796	151.5
[M]+	258.87558142	149.8
[M]-	258.87667858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe