CID 20072169

1-bromo-2-(chlorodifluoromethyl)benzene

Structural Information

Molecular Formula

C₇H₄BrClF₂

SMILES

C1=CC=C(C(=C1)C(F)(F)Cl)Br

InChI

InChI=1S/C7H4BrClF2/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H

InChIKey

LREUMQFEYMMSKE-UHFFFAOYSA-N

Compound name

1-bromo-2-[chloro(difluoro)methyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 239.9153 Da
Monoisotopic Mass: 3.7
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]+	240.92258	138.5
[M+Na]+	262.90452	152.4
[M-H]-	238.90802	142.8
[M+NH4]+	257.94912	160.9
[M+K]+	278.87846	139.4
[M+H-H2O]+	222.91256	138.8
[M+HCOO]-	284.91350	153.3
[M+CH3COO]-	298.92915	186.5
[M+Na-2H]-	260.88997	146.9
[M]+	239.91475	155.8
[M]-	239.91585	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe