CID 3478955

2,3-dichloropyridine-4-boronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula

C₅H₄BCl₂NO₂

SMILES

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

InChI

InChI=1S/C5H4BCl2NO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H

InChIKey

ABRTZUPJNVJMHP-UHFFFAOYSA-N

Compound name

(2,3-dichloropyridin-4-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 145
Patents: 190.9712 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]+	191.97848	128.7
[M+Na]+	213.96042	139.2
[M-H]-	189.96392	128.5
[M+NH4]+	209.00502	147.3
[M+K]+	229.93436	134.5
[M+H-H2O]+	173.96846	125.2
[M+HCOO]-	235.96940	140.0
[M+CH3COO]-	249.98505	175.1
[M+Na-2H]-	211.94587	134.2
[M]+	190.97065	130.2
[M]-	190.97175	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe