CID 75530008

2096339-76-1

Structural Information

Molecular Formula

C₆H₄BClF₃NO₂

SMILES

B(C1=C(N=C(C=C1)Cl)C(F)(F)F)(O)O

InChI

InChI=1S/C6H4BClF3NO2/c8-4-2-1-3(7(13)14)5(12-4)6(9,10)11/h1-2,13-14H

InChIKey

OLRXJTUODFYILY-UHFFFAOYSA-N

Compound name

[6-chloro-2-(trifluoromethyl)pyridin-3-yl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 224.99757 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]+	226.00485	135.7
[M+Na]+	247.98679	146.1
[M-H]-	223.99029	132.2
[M+NH4]+	243.03139	152.5
[M+K]+	263.96073	141.6
[M+H-H2O]+	207.99483	128.8
[M+HCOO]-	269.99577	146.9
[M+CH3COO]-	284.01142	181.1
[M+Na-2H]-	245.97224	140.3
[M]+	224.99702	132.6
[M]-	224.99812	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe