CID 107126

3572-64-3

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCCCCC1C(CCC1=O)CC(=O)O

InChI

InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)

InChIKey

PQEYTAGBXNEUQL-UHFFFAOYSA-N

Compound name

2-(3-oxo-2-pentylcyclopentyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 1043
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	150.7
[M+Na]+	235.13047	156.2
[M-H]-	211.13397	152.2
[M+NH4]+	230.17507	170.6
[M+K]+	251.10441	154.0
[M+H-H2O]+	195.13851	145.5
[M+HCOO]-	257.13945	170.5
[M+CH3COO]-	271.15510	186.0
[M+Na-2H]-	233.11592	150.0
[M]+	212.14070	150.6
[M]-	212.14180	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe