CID 174827

3-keto-4'-en-valproic acid

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CCC(=O)C(CC=C)C(=O)O

InChI

InChI=1S/C8H12O3/c1-3-5-6(8(10)11)7(9)4-2/h3,6H,1,4-5H2,2H3,(H,10,11)

InChIKey

YLMYKHAEFZCRCH-UHFFFAOYSA-N

Compound name

2-propanoylpent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 156.07864 Da
Monoisotopic Mass: 1.3
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]+	157.085916	133.5
[M+Na]+	179.067858	139.7
[M-H]-	155.071364	132.3
[M+NH4]+	174.112463	153.6
[M+K]+	195.041798	139.0
[M+H-H2O]+	139.075900	129.1
[M+HCOO]-	201.076841	153.5
[M+CH3COO]-	215.092491	176.3
[M+Na-2H]-	177.053306	135.4
[M]+	156.07809142	134.0
[M]-	156.07918858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe