CID 118337

Ethyl alpha-propylcyclopentaneacetate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCC(C1CCCC1)C(=O)OCC

InChI

InChI=1S/C12H22O2/c1-3-7-11(12(13)14-4-2)10-8-5-6-9-10/h10-11H,3-9H2,1-2H3

InChIKey

UTCCCUNOFQGWKR-UHFFFAOYSA-N

Compound name

ethyl 2-cyclopentylpentanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 198.16199 Da
Monoisotopic Mass: 4.1
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]+	199.169266	151.2
[M+Na]+	221.151208	154.9
[M-H]-	197.154714	153.5
[M+NH4]+	216.195813	171.9
[M+K]+	237.125148	154.2
[M+H-H2O]+	181.159250	145.4
[M+HCOO]-	243.160191	171.1
[M+CH3COO]-	257.175841	185.4
[M+Na-2H]-	219.136656	150.9
[M]+	198.16144142	150.7
[M]-	198.16253858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe