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: 413
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]+	197.060846	137.8
[M+Na]+	219.042788	145.8
[M-H]-	195.046294	140.4
[M+NH4]+	214.087393	157.1
[M+K]+	235.016728	144.6
[M+H-H2O]+	179.050830	131.1
[M+HCOO]-	241.051771	160.1
[M+CH3COO]-	255.067421	183.5
[M+Na-2H]-	217.028236	141.8
[M]+	196.05302142	138.9
[M]-	196.05411858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe