CID 22736053

1-bromo-2-chloro-3-nitrobenzene

Structural Information

Molecular Formula

C₆H₃BrClNO₂

SMILES

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

InChI

InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H

InChIKey

JNIDAGAFFKAPRV-UHFFFAOYSA-N

Compound name

1-bromo-2-chloro-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 324
Patents: 234.90356 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]+	235.910836	137.6
[M+Na]+	257.892778	150.7
[M-H]-	233.896284	144.3
[M+NH4]+	252.937383	159.4
[M+K]+	273.866718	135.0
[M+H-H2O]+	217.900820	143.2
[M+HCOO]-	279.901761	157.2
[M+CH3COO]-	293.917411	180.5
[M+Na-2H]-	255.878226	146.8
[M]+	234.90301142	157.2
[M]-	234.90410858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe