CID 65389

Phenethylboronic acid

Structural Information

Molecular Formula

C₈H₁₁BO₂

SMILES

B(CCC1=CC=CC=C1)(O)O

InChI

InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2

InChIKey

VPRUMANMDWQMNF-UHFFFAOYSA-N

Compound name

2-phenylethylboronic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 6861
Patents: 150.0852 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]+	151.092476	130.2
[M+Na]+	173.074418	136.5
[M-H]-	149.077924	131.0
[M+NH4]+	168.119023	149.9
[M+K]+	189.048358	134.4
[M+H-H2O]+	133.082460	125.0
[M+HCOO]-	195.083401	151.3
[M+CH3COO]-	209.099051	170.3
[M+Na-2H]-	171.059866	136.4
[M]+	150.08465142	128.5
[M]-	150.08574858	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe