CID 44717595

874289-12-0

Structural Information

Molecular Formula

C₉H₁₁BFNO₃

SMILES

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

InChI

InChI=1S/C9H11BFNO3/c1-2-12-9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)

InChIKey

PCACUISZWVJQCI-UHFFFAOYSA-N

Compound name

[4-(ethylcarbamoyl)-3-fluorophenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 211.0816 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]+	212.08888	144.4
[M+Na]+	234.07082	153.5
[M+NH4]+	229.11542	150.2
[M+K]+	250.04476	149.8
[M-H]-	210.07432	143.2
[M+Na-2H]-	232.05627	147.9
[M]+	211.08105	144.9
[M]-	211.08215	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe