CID 121003974

1438810-06-0

Structural Information

Molecular Formula

C₁₃H₁₃BO₂

SMILES

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

InChI

InChI=1S/C13H13BO2/c1-10-7-12(9-13(8-10)14(15)16)11-5-3-2-4-6-11/h2-9,15-16H,1H3

InChIKey

NVHLSINFUXNPRQ-UHFFFAOYSA-N

Compound name

(3-methyl-5-phenylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 212.10086 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]+	213.108136	145.0
[M+Na]+	235.090078	152.4
[M-H]-	211.093584	149.5
[M+NH4]+	230.134683	162.4
[M+K]+	251.064018	148.5
[M+H-H2O]+	195.098120	138.6
[M+HCOO]-	257.099061	166.0
[M+CH3COO]-	271.114711	183.5
[M+Na-2H]-	233.075526	149.8
[M]+	212.10031142	143.4
[M]-	212.10140858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe