CID 44147085

Einecs 300-456-3

Structural Information

Molecular Formula
C18H34O2
SMILES
CCCCCCCC(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
InChI
InChI=1S/C18H34O2/c1-5-6-7-8-9-10-18(19)20-17-13-15(4)11-12-16(17)14(2)3/h14-17H,5-13H2,1-4H3/t15-,16+,17-/m0/s1
InChIKey
YBENVMAMNHOPRF-BBWFWOEESA-N
Compound name
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.2559 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.26318 174.9
[M+Na]+ 305.24512 177.1
[M-H]- 281.24862 176.6
[M+NH4]+ 300.28972 191.1
[M+K]+ 321.21906 175.1
[M+H-H2O]+ 265.25316 168.3
[M+HCOO]- 327.25410 190.7
[M+CH3COO]- 341.26975 206.1
[M+Na-2H]- 303.23057 171.5
[M]+ 282.25535 175.4
[M]- 282.25645 175.4
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.