CID 44717688

1217500-55-4

Structural Information

Molecular Formula

C₅H₄BClFNO₂

SMILES

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

InChI

InChI=1S/C5H4BClFNO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H

InChIKey

VYHSSQRGIWMXJE-UHFFFAOYSA-N

Compound name

(3-chloro-2-fluoro-4-pyridinyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 175.00076 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]+	176.008036	126.3
[M+Na]+	197.989978	136.6
[M-H]-	173.993484	125.3
[M+NH4]+	193.034583	145.1
[M+K]+	213.963918	132.8
[M+H-H2O]+	157.998020	121.0
[M+HCOO]-	219.998961	141.6
[M+CH3COO]-	234.014611	172.8
[M+Na-2H]-	195.975426	131.9
[M]+	175.00021142	125.7
[M]-	175.00130858	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe