CID 23423062

446-63-9

Structural Information

Molecular Formula

C₈H₆BrF₃O

SMILES

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

InChI

InChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H

InChIKey

YJAXYKDDEAMXAW-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-2,2,2-trifluoroethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 253.95541 Da
Monoisotopic Mass: 2.9
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]+	254.962686	147.1
[M+Na]+	276.944628	158.8
[M-H]-	252.948134	148.7
[M+NH4]+	271.989233	167.2
[M+K]+	292.918568	147.1
[M+H-H2O]+	236.952670	145.6
[M+HCOO]-	298.953611	162.7
[M+CH3COO]-	312.969261	187.8
[M+Na-2H]-	274.930076	152.7
[M]+	253.95486142	160.5
[M]-	253.95595858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe