CID 16217695

849062-21-1

Structural Information

Molecular Formula

C₁₅H₁₆BClO₃

SMILES

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

InChI

InChI=1S/C15H16BClO3/c1-10-6-13(16(18)19)7-11(2)15(10)20-9-12-4-3-5-14(17)8-12/h3-8,18-19H,9H2,1-2H3

InChIKey

FSGQMHRYHYNMCX-UHFFFAOYSA-N

Compound name

[4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 290.0881 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]+	291.095376	162.1
[M+Na]+	313.077318	171.2
[M-H]-	289.080824	166.8
[M+NH4]+	308.121923	177.8
[M+K]+	329.051258	165.8
[M+H-H2O]+	273.085360	156.3
[M+HCOO]-	335.086301	178.1
[M+CH3COO]-	349.101951	197.8
[M+Na-2H]-	311.062766	164.0
[M]+	290.08755142	165.8
[M]-	290.08864858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe