CID 44631046

1072951-43-9

Structural Information

Molecular Formula

C₅H₄BBrFNO₂

SMILES

B(C1=CC(=NC=C1F)Br)(O)O

InChI

InChI=1S/C5H4BBrFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H

InChIKey

AXQCYFLMAUPOLN-UHFFFAOYSA-N

Compound name

(2-bromo-5-fluoro-4-pyridinyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 218.95026 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]+	219.957536	133.3
[M+Na]+	241.939478	145.6
[M-H]-	217.942984	135.1
[M+NH4]+	236.984083	153.0
[M+K]+	257.913418	134.4
[M+H-H2O]+	201.947520	132.7
[M+HCOO]-	263.948461	150.7
[M+CH3COO]-	277.964111	179.7
[M+Na-2H]-	239.924926	140.0
[M]+	218.94971142	149.4
[M]-	218.95080858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe