CID 11011535

2,6-dichloro-3-nitrobenzyl bromide

Structural Information

Molecular Formula

C₇H₄BrCl₂NO₂

SMILES

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

InChI

InChI=1S/C7H4BrCl2NO2/c8-3-4-5(9)1-2-6(7(4)10)11(12)13/h1-2H,3H2

InChIKey

KAPYAGOYHCUEBB-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-1,3-dichloro-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 282.88025 Da
Monoisotopic Mass: 3.6
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]+	283.88753	147.6
[M+Na]+	305.86947	161.3
[M-H]-	281.87297	153.5
[M+NH4]+	300.91407	168.1
[M+K]+	321.84341	144.2
[M+H-H2O]+	265.87751	153.8
[M+HCOO]-	327.87845	161.9
[M+CH3COO]-	341.89410	188.8
[M+Na-2H]-	303.85492	154.9
[M]+	282.87970	168.6
[M]-	282.88080	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe