CID 113724

63715-96-8

Structural Information

Molecular Formula
C16H28O5
SMILES
CC1CC(CC(C1)(C)C)OCC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C16H28O5/c1-11-6-14(8-16(4,5)7-11)20-10-15(21-13(3)18)9-19-12(2)17/h11,14-15H,6-10H2,1-5H3
InChIKey
SRXIDOKQJSNPIT-UHFFFAOYSA-N
Compound name
[2-acetyloxy-3-(3,3,5-trimethylcyclohexyl)oxypropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.19366 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.200936 170.6
[M+Na]+ 323.182878 174.5
[M-H]- 299.186384 173.1
[M+NH4]+ 318.227483 187.8
[M+K]+ 339.156818 175.0
[M+H-H2O]+ 283.190920 165.4
[M+HCOO]- 345.191861 187.0
[M+CH3COO]- 359.207511 205.2
[M+Na-2H]- 321.168326 169.0
[M]+ 300.19311142 173.9
[M]- 300.19420858 173.9
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.