CID 21115640

Schembl21847306

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCC(=O)OC1(CCCCC1)C=C

InChI

InChI=1S/C11H18O2/c1-3-10(12)13-11(4-2)8-6-5-7-9-11/h4H,2-3,5-9H2,1H3

InChIKey

KGTIWUFIPKHBSE-UHFFFAOYSA-N

Compound name

(1-ethenylcyclohexyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 182.13068 Da
Monoisotopic Mass: 2.8
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]+	183.137956	142.5
[M+Na]+	205.119898	147.2
[M-H]-	181.123404	145.1
[M+NH4]+	200.164503	164.1
[M+K]+	221.093838	146.1
[M+H-H2O]+	165.127940	137.5
[M+HCOO]-	227.128881	161.9
[M+CH3COO]-	241.144531	180.5
[M+Na-2H]-	203.105346	146.5
[M]+	182.13013142	139.9
[M]-	182.13122858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe