CID 516773

Octyl [?]carboxylate

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCCCCCOC(=O)C12CCCC3C1CCC(C3)C2
InChI
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-13-22-19(21)20-12-8-9-17-14-16(15-20)10-11-18(17)20/h16-18H,2-15H2,1H3
InChIKey
JMOPCGJYRNWZAE-UHFFFAOYSA-N
Compound name
octyl tricyclo[5.3.1.03,8]undecane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.2559 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.26318 178.8
[M+Na]+ 329.24512 177.9
[M-H]- 305.24862 175.2
[M+NH4]+ 324.28972 199.5
[M+K]+ 345.21906 173.9
[M+H-H2O]+ 289.25316 171.2
[M+HCOO]- 351.25410 184.5
[M+CH3COO]- 365.26975 212.3
[M+Na-2H]- 327.23057 183.4
[M]+ 306.25535 179.1
[M]- 306.25645 179.1
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.