CID 579425

Methyl 4-fluorobenzoylacetate

Structural Information

Molecular Formula

C₁₀H₉FO₃

SMILES

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

InChI

InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3

InChIKey

HGLVYXXPRSNKQN-UHFFFAOYSA-N

Compound name

methyl 3-(4-fluorophenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 411
Patents: 196.05357 Da
Monoisotopic Mass: 1.7
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]+	197.06085	141.1
[M+Na]+	219.04279	152.2
[M+NH4]+	214.08739	147.8
[M+K]+	235.01673	147.1
[M-H]-	195.04629	140.4
[M+Na-2H]-	217.02824	146.2
[M]+	196.05302	142.2
[M]-	196.05412	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe