CID 121591723

2,6-dichloro-4-methylbenzyl bromide

Structural Information

Molecular Formula

C₈H₇BrCl₂

SMILES

CC1=CC(=C(C(=C1)Cl)CBr)Cl

InChI

InChI=1S/C8H7BrCl2/c1-5-2-7(10)6(4-9)8(11)3-5/h2-3H,4H2,1H3

InChIKey

UWRICABMAPHCCG-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-1,3-dichloro-5-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 251.91081 Da
Monoisotopic Mass: 4.1
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]+	252.91809	138.4
[M+Na]+	274.90003	153.7
[M-H]-	250.90353	144.8
[M+NH4]+	269.94463	161.3
[M+K]+	290.87397	139.5
[M+H-H2O]+	234.90807	140.9
[M+HCOO]-	296.90901	151.5
[M+CH3COO]-	310.92466	190.4
[M+Na-2H]-	272.88548	145.3
[M]+	251.91026	160.0
[M]-	251.91136	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe