CID 54758882

958646-70-3

Structural Information

Molecular Formula

C₆H₆BClO₃

SMILES

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

InChI

InChI=1S/C6H6BClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9-11H

InChIKey

HPTKHPAGOMESFW-UHFFFAOYSA-N

Compound name

(2-chloro-6-hydroxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 172.00986 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]+	173.01714	128.0
[M+Na]+	194.99908	137.4
[M-H]-	171.00258	128.4
[M+NH4]+	190.04368	147.6
[M+K]+	210.97302	133.5
[M+H-H2O]+	155.00712	124.7
[M+HCOO]-	217.00806	144.1
[M+CH3COO]-	231.02371	170.1
[M+Na-2H]-	192.98453	133.1
[M]+	172.00931	128.0
[M]-	172.01041	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe