CID 122545

Ethyl 3,3,5-trimethylcyclohexaneacetate

Structural Information

Molecular Formula
C13H24O2
SMILES
CCOC(=O)CC1CC(CC(C1)(C)C)C
InChI
InChI=1S/C13H24O2/c1-5-15-12(14)7-11-6-10(2)8-13(3,4)9-11/h10-11H,5-9H2,1-4H3
InChIKey
IETOGGAMSCXJPG-UHFFFAOYSA-N
Compound name
ethyl 2-(3,3,5-trimethylcyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

212.17763 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 150.3
[M+Na]+ 235.166848 155.8
[M-H]- 211.170354 153.4
[M+NH4]+ 230.211453 171.5
[M+K]+ 251.140788 154.9
[M+H-H2O]+ 195.174890 145.6
[M+HCOO]- 257.175831 168.9
[M+CH3COO]- 271.191481 189.7
[M+Na-2H]- 233.152296 152.2
[M]+ 212.17708142 150.0
[M]- 212.17817858 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe