CID 44717653

2-fluoro-3-(ethoxycarbonyl)benzeneboronic acid

Structural Information

Molecular Formula

C₉H₁₀BFO₄

SMILES

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

InChI

InChI=1S/C9H10BFO4/c1-2-15-9(12)6-4-3-5-7(8(6)11)10(13)14/h3-5,13-14H,2H2,1H3

InChIKey

KFBWIVWAJRBVCJ-UHFFFAOYSA-N

Compound name

(3-ethoxycarbonyl-2-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 212.06561 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]+	213.072886	141.0
[M+Na]+	235.054828	148.7
[M-H]-	211.058334	141.0
[M+NH4]+	230.099433	158.5
[M+K]+	251.028768	147.0
[M+H-H2O]+	195.062870	134.7
[M+HCOO]-	257.063811	160.3
[M+CH3COO]-	271.079461	182.0
[M+Na-2H]-	233.040276	143.4
[M]+	212.06506142	140.8
[M]-	212.06615858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe