CID 78902

5239-43-0

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

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

InChI

InChI=1S/C12H18O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h7H,1-6,8-9H2,(H,14,15)

InChIKey

LBOKTHVXIPFAJO-UHFFFAOYSA-N

Compound name

7-(5-oxocyclopenten-1-yl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 107
Patents: 210.1256 Da
Monoisotopic Mass: 2.3
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]+	211.132876	149.7
[M+Na]+	233.114818	155.4
[M-H]-	209.118324	151.3
[M+NH4]+	228.159423	169.5
[M+K]+	249.088758	153.0
[M+H-H2O]+	193.122860	144.1
[M+HCOO]-	255.123801	171.0
[M+CH3COO]-	269.139451	184.4
[M+Na-2H]-	231.100266	150.7
[M]+	210.12505142	150.7
[M]-	210.12614858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe