CID 2734384

2,4,6-trichlorobenzeneboronic acid

Structural Information

Molecular Formula

C₆H₄BCl₃O₂

SMILES

B(C1=C(C=C(C=C1Cl)Cl)Cl)(O)O

InChI

InChI=1S/C6H4BCl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H

InChIKey

JWWBOINZBOIAHR-UHFFFAOYSA-N

Compound name

(2,4,6-trichlorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 223.937 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]+	224.94428	134.2
[M+Na]+	246.92622	145.1
[M-H]-	222.92972	134.5
[M+NH4]+	241.97082	153.0
[M+K]+	262.90016	139.3
[M+H-H2O]+	206.93426	132.7
[M+HCOO]-	268.93520	141.1
[M+CH3COO]-	282.95085	182.3
[M+Na-2H]-	244.91167	137.5
[M]+	223.93645	136.1
[M]-	223.93755	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe