CID 16217896

870778-90-8

Structural Information

Molecular Formula

C₁₃H₁₂BClO₃

SMILES

B(C1=CC(=CC=C1)OCC2=CC=C(C=C2)Cl)(O)O

InChI

InChI=1S/C13H12BClO3/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8,16-17H,9H2

InChIKey

TYILTVKJHDWCKU-UHFFFAOYSA-N

Compound name

[3-[(4-chlorophenyl)methoxy]phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 262.0568 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]+	263.06408	155.3
[M+Na]+	285.04602	170.1
[M+NH4]+	280.09062	163.8
[M+K]+	301.01996	162.9
[M-H]-	261.04952	158.9
[M+Na-2H]-	283.03147	163.9
[M]+	262.05625	158.8
[M]-	262.05735	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe