CID 108410

Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, 1-acetate, (1r,3s,4s)-

Structural Information

Molecular Formula
C17H28O2
SMILES
CC(=C)C1C(C(CCC1(C)C=C)COC(=O)C)(C)C
InChI
InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3
InChIKey
WVBWGEUOGUDKGD-UHFFFAOYSA-N
Compound name
(4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

264.20892 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.216196 159.7
[M+Na]+ 287.198138 165.8
[M-H]- 263.201644 162.9
[M+NH4]+ 282.242743 180.9
[M+K]+ 303.172078 163.6
[M+H-H2O]+ 247.206180 156.2
[M+HCOO]- 309.207121 176.4
[M+CH3COO]- 323.222771 201.8
[M+Na-2H]- 285.183586 159.5
[M]+ 264.20837142 159.7
[M]- 264.20946858 159.7
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

No patent data available for this compound.