CID 108336

2-pentyl-2-carbomethoxycyclopentanone

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCCCCC1(CCCC1=O)C(=O)OC

InChI

InChI=1S/C12H20O3/c1-3-4-5-8-12(11(14)15-2)9-6-7-10(12)13/h3-9H2,1-2H3

InChIKey

BRMCOKJTFZKQJK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 212.14125 Da
Monoisotopic Mass: 2.9
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	149.6
[M+Na]+	235.13047	155.7
[M-H]-	211.13397	152.6
[M+NH4]+	230.17507	172.1
[M+K]+	251.10441	154.6
[M+H-H2O]+	195.13851	145.0
[M+HCOO]-	257.13945	171.0
[M+CH3COO]-	271.15510	186.3
[M+Na-2H]-	233.11592	151.5
[M]+	212.14070	151.3
[M]-	212.14180	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe