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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 145.0
[M+Na]+ 217.119898 151.4
[M-H]- 193.123404 146.3
[M+NH4]+ 212.164503 162.1
[M+K]+ 233.093838 148.2
[M+H-H2O]+ 177.127940 133.5
[M+HCOO]- 239.128881 158.0
[M+CH3COO]- 253.144531 191.9
[M+Na-2H]- 215.105346 146.0
[M]+ 194.13013142 137.1
[M]- 194.13122858 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.