CID 12646284

1479-22-7

Structural Information

Molecular Formula

C₁₁H₁₁FO₃

SMILES

CCOC(=O)C(C(=O)C1=CC=CC=C1)F

InChI

InChI=1S/C11H11FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

InChIKey

DTELMTOYSPFNNP-UHFFFAOYSA-N

Compound name

ethyl 2-fluoro-3-oxo-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 210.06923 Da
Monoisotopic Mass: 2.5
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]+	211.076506	143.5
[M+Na]+	233.058448	149.9
[M-H]-	209.061954	145.6
[M+NH4]+	228.103053	161.9
[M+K]+	249.032388	148.9
[M+H-H2O]+	193.066490	136.5
[M+HCOO]-	255.067431	164.5
[M+CH3COO]-	269.083081	186.3
[M+Na-2H]-	231.043896	146.4
[M]+	210.06868142	144.0
[M]-	210.06977858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe