Metabolite fluorobenzoylpropionic acid

Name

fluorobenzoylpropionic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 214.1655
Monoisotopic: 214.044150532

Chemical Formula

C₁₀H₈F₂O₃

InChI Key

GYDFFFKCUNUZEL-UHFFFAOYSA-N

InChI

InChI=1S/C10H8F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)

IUPAC Name

4-(3,4-difluorophenyl)-4-oxobutanoic acid

SMILES

OC(=O)CCC(=O)C1=CC(F)=C(F)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-1900000000-3460fff4283d9abe9c9b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0940000000-fb63426a2771bacf98a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002g-0900000000-d419efba739242b0e387
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-f71404681bc4374c3398
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-0900000000-c7b68240cbc8b508d888
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-2900000000-fdc40fb9bba1a5156a6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0j4i-4900000000-214823bba779011bb8b7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	145.638595	predicted	DarkChem Lite v0.1.0
[M-H]-	145.31725	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.671795	predicted	DarkChem Lite v0.1.0
[M+H]+	147.7128	predicted	DeepCCS 1.0 (2019)
[M+Na]+	145.807195	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.70308	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties