CID 5282853

Aleprylic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

C1CC(C=C1)CCCCCCC(=O)O

InChI

InChI=1S/C12H20O2/c13-12(14)10-4-2-1-3-7-11-8-5-6-9-11/h5,8,11H,1-4,6-7,9-10H2,(H,13,14)

InChIKey

GMYNCKRSFMEXPG-UHFFFAOYSA-N

Compound name

7-cyclopent-2-en-1-ylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 196.14633 Da
Monoisotopic Mass: 3.7
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]+	197.15361	149.1
[M+Na]+	219.13555	153.6
[M-H]-	195.13905	150.2
[M+NH4]+	214.18015	169.2
[M+K]+	235.10949	151.2
[M+H-H2O]+	179.14359	143.2
[M+HCOO]-	241.14453	169.9
[M+CH3COO]-	255.16018	182.2
[M+Na-2H]-	217.12100	150.5
[M]+	196.14578	148.9
[M]-	196.14688	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe