CID 2734388

3-trifluoromethylphenylboronic acid

Structural Information

Molecular Formula

C₇H₆BF₃O₂

SMILES

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

InChI

InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H

InChIKey

WOAORAPRPVIATR-UHFFFAOYSA-N

Compound name

[3-(trifluoromethyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5658
Patents: 190.04129 Da
Monoisotopic Mass: None
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]+	191.04857	132.6
[M+Na]+	213.03051	141.0
[M-H]-	189.03401	130.1
[M+NH4]+	208.07511	151.0
[M+K]+	229.00445	138.2
[M+H-H2O]+	173.03855	125.5
[M+HCOO]-	235.03949	149.3
[M+CH3COO]-	249.05514	176.4
[M+Na-2H]-	211.01596	137.6
[M]+	190.04074	126.8
[M]-	190.04184	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe