CID 2773405

1-ethyl 2-boronobenzoate

Structural Information

Molecular Formula

C₉H₁₁BO₄

SMILES

B(C1=CC=CC=C1C(=O)OCC)(O)O

InChI

InChI=1S/C9H11BO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,12-13H,2H2,1H3

InChIKey

QZKVVOXAEBCLPZ-UHFFFAOYSA-N

Compound name

(2-ethoxycarbonylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 253
Patents: 194.07504 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]+	195.08232	139.1
[M+Na]+	217.06426	145.9
[M-H]-	193.06776	140.3
[M+NH4]+	212.10886	157.2
[M+K]+	233.03820	144.6
[M+H-H2O]+	177.07230	133.6
[M+HCOO]-	239.07324	159.6
[M+CH3COO]-	253.08889	178.1
[M+Na-2H]-	215.04971	142.9
[M]+	194.07449	139.7
[M]-	194.07559	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe