CID 2734330

3,4-dichlorobenzeneboronic acid

Structural Information

Molecular Formula

C₆H₅BCl₂O₂

SMILES

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

InChI

InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H

InChIKey

JKIGHOARKAIPJI-UHFFFAOYSA-N

Compound name

(3,4-dichlorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2968
Patents: 189.97597 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]+	190.983246	129.5
[M+Na]+	212.965188	139.7
[M-H]-	188.968694	130.6
[M+NH4]+	208.009793	149.5
[M+K]+	228.939128	134.7
[M+H-H2O]+	172.973230	127.0
[M+HCOO]-	234.974171	141.8
[M+CH3COO]-	248.989821	175.4
[M+Na-2H]-	210.950636	134.4
[M]+	189.97542142	131.0
[M]-	189.97651858	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe