CID 44118828

1072944-19-4

Structural Information

Molecular Formula

C₅H₄BBrClNO₂

SMILES

B(C1=CC(=CN=C1Cl)Br)(O)O

InChI

InChI=1S/C5H4BBrClNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H

InChIKey

VDOTXMKSABQXLA-UHFFFAOYSA-N

Compound name

(5-bromo-2-chloropyridin-3-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.9207 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]+	235.92798	133.1
[M+Na]+	257.90992	146.4
[M-H]-	233.91342	136.2
[M+NH4]+	252.95452	153.2
[M+K]+	273.88386	133.8
[M+H-H2O]+	217.91796	134.4
[M+HCOO]-	279.91890	147.2
[M+CH3COO]-	293.93455	180.8
[M+Na-2H]-	255.89537	140.4
[M]+	234.92015	152.1
[M]-	234.92125	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.