CID 640458

114467-75-3

Structural Information

Molecular Formula

C₇H₄BrClF₂

SMILES

C1=CC(=CC=C1C(F)(F)Br)Cl

InChI

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

InChIKey

UUAHGNFKMHMRDY-UHFFFAOYSA-N

Compound name

1-[bromo(difluoro)methyl]-4-chlorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 239.9153 Da
Monoisotopic Mass: 4.2
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]+	240.922576	138.5
[M+Na]+	262.904518	152.4
[M-H]-	238.908024	142.8
[M+NH4]+	257.949123	160.9
[M+K]+	278.878458	139.4
[M+H-H2O]+	222.912560	138.8
[M+HCOO]-	284.913501	153.3
[M+CH3COO]-	298.929151	186.5
[M+Na-2H]-	260.889966	146.9
[M]+	239.91475142	155.8
[M]-	239.91584858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe