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
2
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]+ 283.263176 174.9
[M+Na]+ 305.245118 177.1
[M-H]- 281.248624 176.6
[M+NH4]+ 300.289723 191.1
[M+K]+ 321.219058 175.1
[M+H-H2O]+ 265.253160 168.3
[M+HCOO]- 327.254101 190.7
[M+CH3COO]- 341.269751 206.1
[M+Na-2H]- 303.230566 171.5
[M]+ 282.25535142 175.4
[M]- 282.25644858 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.