CID 20111877

872041-85-5

Structural Information

Molecular Formula

C₅H₅BClNO₂

SMILES

B(C1=CC(=CN=C1)Cl)(O)O

InChI

InChI=1S/C5H5BClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H

InChIKey

NJXYBTMCTZAUEE-UHFFFAOYSA-N

Compound name

(5-chloropyridin-3-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 852
Patents: 157.0102 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]+	158.01748	125.9
[M+Na]+	179.99942	139.2
[M+NH4]+	175.04402	134.2
[M+K]+	195.97336	133.9
[M-H]-	156.00292	126.4
[M+Na-2H]-	177.98487	132.6
[M]+	157.00965	128.1
[M]-	157.01075	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe