CID 90629

1-acetoxy-2-pentylcyclopentene

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCCCCC1=C(CCC1)OC(=O)C

InChI

InChI=1S/C12H20O2/c1-3-4-5-7-11-8-6-9-12(11)14-10(2)13/h3-9H2,1-2H3

InChIKey

WTXIXUGTCMVHJK-UHFFFAOYSA-N

Compound name

(2-pentylcyclopenten-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 196.14633 Da
Monoisotopic Mass: 3.2
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]+	197.153606	147.7
[M+Na]+	219.135548	153.7
[M-H]-	195.139054	150.8
[M+NH4]+	214.180153	169.1
[M+K]+	235.109488	152.4
[M+H-H2O]+	179.143590	142.1
[M+HCOO]-	241.144531	170.2
[M+CH3COO]-	255.160181	185.3
[M+Na-2H]-	217.120996	149.1
[M]+	196.14578142	149.8
[M]-	196.14687858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe