CID 12423127

31577-25-0

Structural Information

Molecular Formula

C₇H₅BrClNO₂

SMILES

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

InChI

InChI=1S/C7H5BrClNO2/c8-4-5-3-6(9)1-2-7(5)10(11)12/h1-3H,4H2

InChIKey

BHAYQRXZTHPSEK-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-4-chloro-1-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 248.91922 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]+	249.926496	142.5
[M+Na]+	271.908438	155.2
[M-H]-	247.911944	149.1
[M+NH4]+	266.953043	163.8
[M+K]+	287.882378	139.2
[M+H-H2O]+	231.916480	147.9
[M+HCOO]-	293.917421	161.8
[M+CH3COO]-	307.933071	183.3
[M+Na-2H]-	269.893886	151.2
[M]+	248.91867142	162.5
[M]-	248.91976858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe