CID 81231

2-(4-methylcyclohexyl)propan-2-yl propanoate

Structural Information

Molecular Formula
C13H24O2
SMILES
CCC(=O)OC(C)(C)C1CCC(CC1)C
InChI
InChI=1S/C13H24O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h10-11H,5-9H2,1-4H3
InChIKey
YNOVKKTULYUOOO-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohexyl)propan-2-yl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

212.17763 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 151.7
[M+Na]+ 235.166848 155.8
[M-H]- 211.170354 154.3
[M+NH4]+ 230.211453 170.6
[M+K]+ 251.140788 155.0
[M+H-H2O]+ 195.174890 146.4
[M+HCOO]- 257.175831 168.7
[M+CH3COO]- 271.191481 189.4
[M+Na-2H]- 233.152296 153.8
[M]+ 212.17708142 150.2
[M]- 212.17817858 150.2
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

patents stripe