CID 12067059

4-chloropyridine-3-boronic acid

Structural Information

Molecular Formula

C₅H₅BClNO₂

SMILES

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

InChI

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

InChIKey

IMEPMEDDZNANPY-UHFFFAOYSA-N

Compound name

(4-chloropyridin-3-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
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	124.8
[M+Na]+	179.99942	134.1
[M-H]-	156.00292	124.8
[M+NH4]+	175.04402	144.1
[M+K]+	195.97336	130.7
[M+H-H2O]+	140.00746	120.2
[M+HCOO]-	202.00840	141.1
[M+CH3COO]-	216.02405	168.9
[M+Na-2H]-	177.98487	131.6
[M]+	157.00965	124.9
[M]-	157.01075	124.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe