CID 6983

2,4,5-trichloronitrobenzene

Structural Information

Molecular Formula

C₆H₂Cl₃NO₂

SMILES

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

InChI

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

InChIKey

IBRBMZRLVYKVRF-UHFFFAOYSA-N

Compound name

1,2,4-trichloro-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 495
Patents: 224.91512 Da
Monoisotopic Mass: 3.5
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]+	225.92240	140.4
[M+Na]+	247.90434	150.5
[M-H]-	223.90784	142.3
[M+NH4]+	242.94894	159.1
[M+K]+	263.87828	142.1
[M+H-H2O]+	207.91238	142.7
[M+HCOO]-	269.91332	151.5
[M+CH3COO]-	283.92897	181.6
[M+Na-2H]-	245.88979	145.6
[M]+	224.91457	142.2
[M]-	224.91567	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe