Metabolite p-Fluorobenzoylpropionic acid and 4-(4-chlorophenyl)-4-hydroxypiperidine

Name

p-Fluorobenzoylpropionic acid and 4-(4-chlorophenyl)-4-hydroxypiperidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

V2Z6N6JC9Z

CAS number

Not Available

Weight

Average: 196.177
Monoisotopic: 196.053572313

Chemical Formula

C₁₀H₉FO₃

InChI Key

WUYWHIAAQYQKPP-UHFFFAOYSA-N

InChI

InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

IUPAC Name

4-(4-fluorophenyl)-4-oxobutanoic acid

SMILES

[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C([H])([H])C([H])([H])C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-0900000000-535cc366ee4f38a827cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a7i-0900000000-289ec795ec4925662e2c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05gj-7900000000-8814e749e6fad95642b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-2a9311bff0e37fbdbb0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ba-9700000000-91c45abde2980c1c9f8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0900000000-7075694add57b06253e1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	153.07663	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.42244	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.4627	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties