CID 11275881

37172-56-8

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCCCCC1C(CCC1=O)C(=O)OC

InChI

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

InChIKey

UQWSOBVONQGHLN-UHFFFAOYSA-N

Compound name

methyl 3-oxo-2-pentylcyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 212.14125 Da
Monoisotopic Mass: 2.4
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	150.0
[M+Na]+	235.13047	156.2
[M-H]-	211.13397	153.1
[M+NH4]+	230.17507	170.8
[M+K]+	251.10441	154.9
[M+H-H2O]+	195.13851	144.7
[M+HCOO]-	257.13945	171.4
[M+CH3COO]-	271.15510	188.0
[M+Na-2H]-	233.11592	150.0
[M]+	212.14070	151.8
[M]-	212.14180	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe