CID 2763238

2-chloro-5-trifluoromethoxyphenylboronic acid

Structural Information

Molecular Formula

C₇H₅BClF₃O₃

SMILES

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

InChI

InChI=1S/C7H5BClF3O3/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h1-3,13-14H

InChIKey

BAEHYECKXGVYKR-UHFFFAOYSA-N

Compound name

[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 239.99724 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]+	241.004516	138.7
[M+Na]+	262.986458	148.6
[M-H]-	238.989964	136.4
[M+NH4]+	258.031063	156.2
[M+K]+	278.960398	144.5
[M+H-H2O]+	222.994500	132.5
[M+HCOO]-	284.995441	151.2
[M+CH3COO]-	299.011091	183.6
[M+Na-2H]-	260.971906	142.9
[M]+	239.99669142	136.9
[M]-	239.99778858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe