CID 44153022

Alpha,gamma,gamma-trimethylcyclohexylpropyl acetate

Structural Information

Molecular Formula
C14H26O2
SMILES
CC(=O)OCCCC1(CCCC(C1)(C)C)C
InChI
InChI=1S/C14H26O2/c1-12(15)16-10-6-9-14(4)8-5-7-13(2,3)11-14/h5-11H2,1-4H3
InChIKey
OBDOVENLEYUNNC-UHFFFAOYSA-N
Compound name
3-(1,3,3-trimethylcyclohexyl)propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.19328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.20056 154.3
[M+Na]+ 249.18250 159.5
[M-H]- 225.18600 157.2
[M+NH4]+ 244.22710 176.7
[M+K]+ 265.15644 158.6
[M+H-H2O]+ 209.19054 150.1
[M+HCOO]- 271.19148 172.6
[M+CH3COO]- 285.20713 191.3
[M+Na-2H]- 247.16795 157.6
[M]+ 226.19273 154.4
[M]- 226.19383 154.4
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.