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]+ 195.13796 145.0
[M+Na]+ 217.11990 151.4
[M-H]- 193.12340 146.3
[M+NH4]+ 212.16450 162.1
[M+K]+ 233.09384 148.2
[M+H-H2O]+ 177.12794 133.5
[M+HCOO]- 239.12888 158.0
[M+CH3COO]- 253.14453 191.9
[M+Na-2H]- 215.10535 146.0
[M]+ 194.13013 137.1
[M]- 194.13123 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.