CID 13168001

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

Structural Information

Molecular Formula

C₆H₂BrCl₂NO₂

SMILES

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

InChI

InChI=1S/C6H2BrCl2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H

InChIKey

NDJFXRVGCQJCSF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 268.8646 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]+	269.87188	142.7
[M+Na]+	291.85382	156.8
[M-H]-	267.85732	148.8
[M+NH4]+	286.89842	163.7
[M+K]+	307.82776	140.0
[M+H-H2O]+	251.86186	149.2
[M+HCOO]-	313.86280	157.3
[M+CH3COO]-	327.87845	186.0
[M+Na-2H]-	289.83927	150.5
[M]+	268.86405	163.4
[M]-	268.86515	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe