CID 12120547

403-60-1

Structural Information

Molecular Formula

C₈H₅BrClF₃O

SMILES

C1=CC(=CC=C1OC(C(F)Cl)(F)F)Br

InChI

InChI=1S/C8H5BrClF3O/c9-5-1-3-6(4-2-5)14-8(12,13)7(10)11/h1-4,7H

InChIKey

YMBPCQZSBWFECF-UHFFFAOYSA-N

Compound name

1-bromo-4-(2-chloro-1,1,2-trifluoroethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.91644 Da
Monoisotopic Mass: 4.5
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]+	288.92372	149.6
[M+Na]+	310.90566	162.7
[M-H]-	286.90916	152.4
[M+NH4]+	305.95026	169.9
[M+K]+	326.87960	149.8
[M+H-H2O]+	270.91370	148.6
[M+HCOO]-	332.91464	162.3
[M+CH3COO]-	346.93029	194.5
[M+Na-2H]-	308.89111	155.6
[M]+	287.91589	166.8
[M]-	287.91699	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.