CID 173719

3-oxovalproic acid

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCCC(C(=O)CC)C(=O)O

InChI

InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)

InChIKey

PPYHXKUZTSZTQU-UHFFFAOYSA-N

Compound name

3-oxo-2-propylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 12
Patents: 158.0943 Da
Monoisotopic Mass: 1.6
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]+	159.10158	135.2
[M+Na]+	181.08352	141.1
[M-H]-	157.08702	134.0
[M+NH4]+	176.12812	155.3
[M+K]+	197.05746	141.1
[M+H-H2O]+	141.09156	130.7
[M+HCOO]-	203.09250	155.1
[M+CH3COO]-	217.10815	177.2
[M+Na-2H]-	179.06897	137.0
[M]+	158.09375	136.4
[M]-	158.09485	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe