CID 3023116

Ns00063636

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCCCC(=O)OC1CCCC=CCC1

InChI

InChI=1S/C13H22O2/c1-2-3-11-13(14)15-12-9-7-5-4-6-8-10-12/h4-5,12H,2-3,6-11H2,1H3

InChIKey

WIJXCQOLWPIWPZ-UHFFFAOYSA-N

Compound name

cyclooct-4-en-1-yl pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.16199 Da
Monoisotopic Mass: 3.8
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]+	211.169266	151.9
[M+Na]+	233.151208	155.4
[M-H]-	209.154714	153.2
[M+NH4]+	228.195813	160.3
[M+K]+	249.125148	155.8
[M+H-H2O]+	193.159250	148.2
[M+HCOO]-	255.160191	160.7
[M+CH3COO]-	269.175841	223.9
[M+Na-2H]-	231.136656	151.4
[M]+	210.16144142	151.3
[M]-	210.16253858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.