CID 3020145

3-pentylcyclopentyl butyrate

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCC1CCC(C1)OC(=O)CCC

InChI

InChI=1S/C14H26O2/c1-3-5-6-8-12-9-10-13(11-12)16-14(15)7-4-2/h12-13H,3-11H2,1-2H3

InChIKey

MVXQRSHCSLQAQL-UHFFFAOYSA-N

Compound name

(3-pentylcyclopentyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.19328 Da
Monoisotopic Mass: 4.8
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]+	227.200556	159.0
[M+Na]+	249.182498	163.1
[M-H]-	225.186004	161.3
[M+NH4]+	244.227103	179.1
[M+K]+	265.156438	161.4
[M+H-H2O]+	209.190540	153.1
[M+HCOO]-	271.191481	179.3
[M+CH3COO]-	285.207131	191.7
[M+Na-2H]-	247.167946	158.3
[M]+	226.19273142	160.4
[M]-	226.19382858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.