CID 45358381

914225-64-2

Structural Information

Molecular Formula

C₇H₂BrClF₄

SMILES

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

InChI

InChI=1S/C7H2BrClF4/c8-6-4(7(11,12)13)1-3(10)2-5(6)9/h1-2H

InChIKey

KBNXXGGLHJNRDH-UHFFFAOYSA-N

Compound name

2-bromo-1-chloro-5-fluoro-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 275.89645 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]+	276.90373	144.6
[M+Na]+	298.88567	160.3
[M-H]-	274.88917	147.0
[M+NH4]+	293.93027	166.0
[M+K]+	314.85961	146.4
[M+H-H2O]+	258.89371	143.4
[M+HCOO]-	320.89465	157.4
[M+CH3COO]-	334.91030	193.3
[M+Na-2H]-	296.87112	150.3
[M]+	275.89590	160.1
[M]-	275.89700	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe