CID 21846999

4-bromo-5-chloro-2-nitroaniline

Structural Information

Molecular Formula

C₆H₄BrClN₂O₂

SMILES

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

InChI

InChI=1S/C6H4BrClN2O2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H,9H2

InChIKey

XXIFMWKGKJWFOH-UHFFFAOYSA-N

Compound name

4-bromo-5-chloro-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 141
Patents: 249.91447 Da
Monoisotopic Mass: 2.9
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]+	250.92175	143.8
[M+Na]+	272.90369	148.4
[M+NH4]+	267.94829	149.0
[M+K]+	288.87763	150.4
[M-H]-	248.90719	146.0
[M+Na-2H]-	270.88914	147.0
[M]+	249.91392	144.1
[M]-	249.91502	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe