Metabolite 2-ene-Valproic acid

Name

2-ene-Valproic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6W67L10M6T

CAS number

Not Available

Weight

Average: 142.1956
Monoisotopic: 142.099379692

Chemical Formula

C₈H₁₄O₂

InChI Key

ZKNJEOBYOLUGKJ-FNORWQNLSA-N

InChI

InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+

IUPAC Name

(2E)-2-propylpent-2-enoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004j-9200000000-a3278b5bf0d6e0fb2aa3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-9400000000-f01c56c9d08d6ac22643
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-7900000000-272260328a00b4f0f703
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-692f2791ce95dfc86f58
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-4ac9e132530f8990af0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9000000000-0ae545db5e4011585c48
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-a0e1ea393d6b761b5239

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.3095901	predicted	DarkChem Lite v0.1.0
[M-H]-	130.86206	predicted	DeepCCS 1.0 (2019)
[M+H]+	134.51207	predicted	DeepCCS 1.0 (2019)
[M+Na]+	143.1632	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties