CID 11320956

Benzylboronic acid

Structural Information

Molecular Formula

SMILES

B(CC1=CC=CC=C1)(O)O

InChI

InChI=1S/C7H9BO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2

InChIKey

HBWDWGMBZIFBQE-UHFFFAOYSA-N

Compound name

benzylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 656
Patents: 136.06956 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]+	137.076836	125.5
[M+Na]+	159.058778	132.3
[M-H]-	135.062284	126.5
[M+NH4]+	154.103383	145.8
[M+K]+	175.032718	130.4
[M+H-H2O]+	119.066820	120.5
[M+HCOO]-	181.067761	147.0
[M+CH3COO]-	195.083411	167.3
[M+Na-2H]-	157.044226	132.2
[M]+	136.06901142	123.5
[M]-	136.07010858	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe