CID 570673

Phenylboronic acid pinacol ester

Structural Information

Molecular Formula

C₁₂H₁₇BO₂

SMILES

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

InChI

InChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3

InChIKey

KKLCYBZPQDOFQK-UHFFFAOYSA-N

Compound name

4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3212
Patents: 204.13216 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]+	205.13944	140.3
[M+Na]+	227.12138	149.4
[M-H]-	203.12488	149.1
[M+NH4]+	222.16598	163.0
[M+K]+	243.09532	150.0
[M+H-H2O]+	187.12942	136.1
[M+HCOO]-	249.13036	161.8
[M+CH3COO]-	263.14601	184.7
[M+Na-2H]-	225.10683	147.8
[M]+	204.13161	142.7
[M]-	204.13271	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe