CID 3063342

100520-44-3

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCC(=O)OC(C#C)C1CCCCC1

InChI

InChI=1S/C12H18O2/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10/h1,10-11H,4-9H2,2H3

InChIKey

LZRFTQGSWSTXHR-UHFFFAOYSA-N

Compound name

1-cyclohexylprop-2-ynyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.13068 Da
Monoisotopic Mass: 3.1
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]+	195.13796	146.4
[M+Na]+	217.11990	155.6
[M+NH4]+	212.16450	150.6
[M+K]+	233.09384	147.2
[M-H]-	193.12340	139.4
[M+Na-2H]-	215.10535	147.2
[M]+	194.13013	144.7
[M]-	194.13123	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.