CID 45158880

2-(trifluoromethyl)pyridine-4-boronic acid

Structural Information

Molecular Formula

C₆H₅BF₃NO₂

SMILES

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

InChI

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

InChIKey

PHLLTVDZCKUNJN-UHFFFAOYSA-N

Compound name

[2-(trifluoromethyl)pyridin-4-yl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 564
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	132.7
[M+Na]+	214.02576	141.4
[M-H]-	190.02926	128.9
[M+NH4]+	209.07036	149.7
[M+K]+	229.99970	138.8
[M+H-H2O]+	174.03380	124.7
[M+HCOO]-	236.03474	148.4
[M+CH3COO]-	250.05039	176.1
[M+Na-2H]-	212.01121	138.2
[M]+	191.03599	127.0
[M]-	191.03709	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe