CID 3763657

4-benzyloxy-3-chlorophenylboronic acid

Structural Information

Molecular Formula

C₁₃H₁₂BClO₃

SMILES

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

InChI

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

InChIKey

AYSMMNDQVZAXQY-UHFFFAOYSA-N

Compound name

(3-chloro-4-phenylmethoxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
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]+	263.064076	153.5
[M+Na]+	285.046018	161.6
[M-H]-	261.049524	157.8
[M+NH4]+	280.090623	169.7
[M+K]+	301.019958	156.5
[M+H-H2O]+	245.054060	147.7
[M+HCOO]-	307.055001	170.2
[M+CH3COO]-	321.070651	189.4
[M+Na-2H]-	283.031466	157.9
[M]+	262.05625142	155.6
[M]-	262.05734858	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe