CID 16427138

90555-65-0

Structural Information

Molecular Formula

C₈H₁₁BO₂

SMILES

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

InChI

InChI=1S/C8H11BO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6,10-11H,2H2,1H3

InChIKey

JIMVRUCDZGFJRE-UHFFFAOYSA-N

Compound name

(3-ethylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 501
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]+	151.09248	129.5
[M+Na]+	173.07442	136.9
[M-H]-	149.07792	130.8
[M+NH4]+	168.11902	149.7
[M+K]+	189.04836	134.8
[M+H-H2O]+	133.08246	124.6
[M+HCOO]-	195.08340	150.7
[M+CH3COO]-	209.09905	171.5
[M+Na-2H]-	171.05987	135.1
[M]+	150.08465	128.3
[M]-	150.08575	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe