CID 98947

2-oxocyclopentaneheptanoic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

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

InChI

InChI=1S/C12H20O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h10H,1-9H2,(H,14,15)

InChIKey

RPUNGFMSPXJEDK-UHFFFAOYSA-N

Compound name

7-(2-oxocyclopentyl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 212.14125 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]+	213.14853	151.6
[M+Na]+	235.13047	156.3
[M-H]-	211.13397	152.8
[M+NH4]+	230.17507	171.2
[M+K]+	251.10441	154.0
[M+H-H2O]+	195.13851	146.1
[M+HCOO]-	257.13945	171.4
[M+CH3COO]-	271.15510	184.8
[M+Na-2H]-	233.11592	151.6
[M]+	212.14070	151.1
[M]-	212.14180	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe