Metabolite (3Z)-2-Propylpent-3-enoic acid (3Z-Ene-VPA)

Name

(3Z)-2-Propylpent-3-enoic acid (3Z-Ene-VPA)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 142.1956
Monoisotopic: 142.099379692

Chemical Formula

C₈H₁₄O₂

InChI Key

WTMAHJABDOHPDJ-HYXAFXHYSA-N

InChI

InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3-

IUPAC Name

(3Z)-2-propylpent-3-enoic acid

SMILES

[H]\C(C)=C(/[H])C(CCC)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002g-9100000000-8b40841a909f4cb8f92c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aos-9100000000-77b57734f40d818b2747
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-a4334de8d43050eb54dc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-0265311a4c05778a3b68
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-9000000000-9f7b8414bdce2ed69a03
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-dd93be7afbf0f7b4d94c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-b1a3bc406375100a881d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.0681901	predicted	DarkChem Lite v0.1.0
[M-H]-	132.3845	predicted	DeepCCS 1.0 (2019)
[M+H]+	135.98576	predicted	DeepCCS 1.0 (2019)
[M+Na]+	144.72192	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties