CID 230477

1,3-benzenediboronic acid

Structural Information

Molecular Formula

C₆H₈B₂O₄

SMILES

B(C1=CC(=CC=C1)B(O)O)(O)O

InChI

InChI=1S/C6H8B2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-12H

InChIKey

UXPAASVRXBULRG-UHFFFAOYSA-N

Compound name

(3-boronophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 335
Patents: 166.06087 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]+	167.06815	131.6
[M+Na]+	189.05009	141.4
[M+NH4]+	184.09469	138.0
[M+K]+	205.02403	138.9
[M-H]-	165.05359	130.4
[M+Na-2H]-	187.03554	135.4
[M]+	166.06032	132.2
[M]-	166.06142	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe