CID 3852718

3-chloro-5-hydroxybenzotrifluoride

Structural Information

Molecular Formula

C₇H₄ClF₃O

SMILES

C1=C(C=C(C=C1O)Cl)C(F)(F)F

InChI

InChI=1S/C7H4ClF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H

InChIKey

BPJWMOPEHPOKFT-UHFFFAOYSA-N

Compound name

3-chloro-5-(trifluoromethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 195.99028 Da
Monoisotopic Mass: 3.1
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]+	196.99756	137.2
[M+Na]+	218.97950	147.9
[M+NH4]+	214.02410	143.7
[M+K]+	234.95344	142.4
[M-H]-	194.98300	134.4
[M+Na-2H]-	216.96495	142.1
[M]+	195.98973	138.0
[M]-	195.99083	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe