CID 2773920

3-ethoxybenzeneboronic acid

Structural Information

Molecular Formula

C₈H₁₁BO₃

SMILES

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

InChI

InChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3

InChIKey

CHCWUTJYLUBETR-UHFFFAOYSA-N

Compound name

(3-ethoxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1288
Patents: 166.08012 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]+	167.087396	132.6
[M+Na]+	189.069338	139.8
[M-H]-	165.072844	133.8
[M+NH4]+	184.113943	152.0
[M+K]+	205.043278	138.3
[M+H-H2O]+	149.077380	127.4
[M+HCOO]-	211.078321	154.0
[M+CH3COO]-	225.093971	173.5
[M+Na-2H]-	187.054786	138.1
[M]+	166.07957142	132.8
[M]-	166.08066858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe