CID 2769536

4-formylphenylboronic acid pinacol ester

Structural Information

Molecular Formula

C₁₃H₁₇BO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C=O

InChI

InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3

InChIKey

DMBMXJJGPXADPO-UHFFFAOYSA-N

Compound name

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 560
Patents: 232.12708 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]+	233.13436	145.7
[M+Na]+	255.11630	155.5
[M-H]-	231.11980	154.7
[M+NH4]+	250.16090	167.4
[M+K]+	271.09024	155.8
[M+H-H2O]+	215.12434	141.6
[M+HCOO]-	277.12528	167.2
[M+CH3COO]-	291.14093	190.2
[M+Na-2H]-	253.10175	152.3
[M]+	232.12653	149.6
[M]-	232.12763	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe