CID 3085863

2-carbohexoxycyclopentanone

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCCCCCOC(=O)[C@@H]1CCCC1=O

InChI

InChI=1S/C12H20O3/c1-2-3-4-5-9-15-12(14)10-7-6-8-11(10)13/h10H,2-9H2,1H3/t10-/m1/s1

InChIKey

NNQVRTQWNFNRND-SNVBAGLBSA-N

Compound name

hexyl (1R)-2-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	213.148526	151.2
[M+Na]+	235.130468	156.3
[M-H]-	211.133974	153.8
[M+NH4]+	230.175073	171.6
[M+K]+	251.104408	155.0
[M+H-H2O]+	195.138510	145.5
[M+HCOO]-	257.139451	172.5
[M+CH3COO]-	271.155101	186.8
[M+Na-2H]-	233.115916	151.6
[M]+	212.14070142	152.5
[M]-	212.14179858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.