CID 3247522

3-chloro-4-methoxybenzeneboronic acid

Structural Information

Molecular Formula

C₇H₈BClO₃

SMILES

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

InChI

InChI=1S/C7H8BClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3

InChIKey

VUTJHOWRPUPHIG-UHFFFAOYSA-N

Compound name

(3-chloro-4-methoxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 689
Patents: 186.0255 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]+	187.032776	132.0
[M+Na]+	209.014718	141.4
[M-H]-	185.018224	133.7
[M+NH4]+	204.059323	151.9
[M+K]+	224.988658	138.2
[M+H-H2O]+	169.022760	128.3
[M+HCOO]-	231.023701	149.3
[M+CH3COO]-	245.039351	175.6
[M+Na-2H]-	207.000166	137.1
[M]+	186.02495142	134.3
[M]-	186.02604858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe