CID 45158900

947533-51-9

Structural Information

Molecular Formula

C₆H₅BF₃NO₂

SMILES

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

InChI

InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-5(7(12)13)3-11-2-4/h1-3,12-13H

InChIKey

SFBQNNGMEKUJAN-UHFFFAOYSA-N

Compound name

[5-(trifluoromethyl)pyridin-3-yl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 340
Patents: 191.03654 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]+	192.04382	139.4
[M+Na]+	214.02576	147.6
[M+NH4]+	209.07036	143.9
[M+K]+	229.99970	144.4
[M-H]-	190.02926	134.5
[M+Na-2H]-	212.01121	142.6
[M]+	191.03599	138.7
[M]-	191.03709	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe