CID 169863

37172-54-6

Structural Information

Molecular Formula

C₁₄H₂₄O₃

SMILES

CCCCCCC1C(CCC1=O)C(=O)OCC

InChI

InChI=1S/C14H24O3/c1-3-5-6-7-8-11-12(9-10-13(11)15)14(16)17-4-2/h11-12H,3-10H2,1-2H3

InChIKey

INTQBOZOCPYNQM-UHFFFAOYSA-N

Compound name

ethyl 2-hexyl-3-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 240.17255 Da
Monoisotopic Mass: 3.4
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]+	241.17983	159.4
[M+Na]+	263.16177	164.6
[M-H]-	239.16527	162.0
[M+NH4]+	258.20637	179.0
[M+K]+	279.13571	162.8
[M+H-H2O]+	223.16981	153.7
[M+HCOO]-	285.17075	180.1
[M+CH3COO]-	299.18640	194.0
[M+Na-2H]-	261.14722	158.2
[M]+	240.17200	161.9
[M]-	240.17310	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe