CID 28697

2,3,4-trichloronitrobenzene

Structural Information

Molecular Formula

C₆H₂Cl₃NO₂

SMILES

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

InChI

InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H

InChIKey

BGKIECJVXXHLDP-UHFFFAOYSA-N

Compound name

1,2,3-trichloro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 294
Patents: 224.91512 Da
Monoisotopic Mass: 3.6
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]+	225.92240	138.2
[M+Na]+	247.90434	154.6
[M+NH4]+	242.94894	147.7
[M+K]+	263.87828	149.0
[M-H]-	223.90784	141.6
[M+Na-2H]-	245.88979	145.6
[M]+	224.91457	142.4
[M]-	224.91567	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe