CID 20269852

1417567-41-9

Structural Information

Molecular Formula

C₇H₃BrClF₃O

SMILES

C1=C(C=C(C=C1Cl)Br)OC(F)(F)F

InChI

InChI=1S/C7H3BrClF3O/c8-4-1-5(9)3-6(2-4)13-7(10,11)12/h1-3H

InChIKey

HGPFOMWNRNCDMI-UHFFFAOYSA-N

Compound name

1-bromo-3-chloro-5-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 273.9008 Da
Monoisotopic Mass: 4.4
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]+	274.908076	144.4
[M+Na]+	296.890018	159.1
[M-H]-	272.893524	147.7
[M+NH4]+	291.934623	165.7
[M+K]+	312.863958	146.1
[M+H-H2O]+	256.898060	143.7
[M+HCOO]-	318.899001	158.4
[M+CH3COO]-	332.914651	191.4
[M+Na-2H]-	294.875466	151.5
[M]+	273.90025142	162.2
[M]-	273.90134858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe