CID 533951

1,2-dichloro-4-fluoro-5-nitrobenzene

Structural Information

Molecular Formula

C₆H₂Cl₂FNO₂

SMILES

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

InChI

InChI=1S/C6H2Cl2FNO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H

InChIKey

FXOCDIKCKFOUDE-UHFFFAOYSA-N

Compound name

1,2-dichloro-4-fluoro-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 364
Patents: 208.94466 Da
Monoisotopic Mass: 3.0
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]+	209.95194	133.8
[M+Na]+	231.93388	144.5
[M-H]-	207.93738	135.9
[M+NH4]+	226.97848	153.5
[M+K]+	247.90782	136.4
[M+H-H2O]+	191.94192	134.6
[M+HCOO]-	253.94286	149.7
[M+CH3COO]-	267.95851	178.5
[M+Na-2H]-	229.91933	140.1
[M]+	208.94411	134.7
[M]-	208.94521	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe