CID 12623237

2,6-dibromonitrobenzene

Structural Information

Molecular Formula

C₆H₃Br₂NO₂

SMILES

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

InChI

InChI=1S/C6H3Br2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H

InChIKey

HATHNBZPXBWLFB-UHFFFAOYSA-N

Compound name

1,3-dibromo-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 278.85306 Da
Monoisotopic Mass: 3.1
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]+	279.86034	140.5
[M+Na]+	301.84228	151.6
[M-H]-	277.84578	147.7
[M+NH4]+	296.88688	159.7
[M+K]+	317.81622	133.5
[M+H-H2O]+	261.85032	151.5
[M+HCOO]-	323.85126	158.5
[M+CH3COO]-	337.86691	195.9
[M+Na-2H]-	299.82773	149.0
[M]+	278.85251	174.3
[M]-	278.85361	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe