CID 55161911

{4-[(4-chlorophenyl)methoxy]-3-methylphenyl}boronic acid

Structural Information

Molecular Formula

C₁₄H₁₄BClO₃

SMILES

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

InChI

InChI=1S/C14H14BClO3/c1-10-8-12(15(17)18)4-7-14(10)19-9-11-2-5-13(16)6-3-11/h2-8,17-18H,9H2,1H3

InChIKey

AOVSUAJHCGSCBH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 276.07245 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]+	277.079726	157.9
[M+Na]+	299.061668	166.4
[M-H]-	275.065174	162.4
[M+NH4]+	294.106273	173.8
[M+K]+	315.035608	161.2
[M+H-H2O]+	259.069710	152.0
[M+HCOO]-	321.070651	174.2
[M+CH3COO]-	335.086301	193.6
[M+Na-2H]-	297.047116	161.0
[M]+	276.07190142	160.8
[M]-	276.07299858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe