CID 61435

Linalyl octanoate

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C
InChI
InChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3
InChIKey
OJKMRECJBIPPRG-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl octanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

374
Patents

280.24023 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.247506 175.2
[M+Na]+ 303.229448 178.7
[M-H]- 279.232954 174.0
[M+NH4]+ 298.274053 191.6
[M+K]+ 319.203388 175.8
[M+H-H2O]+ 263.237490 169.7
[M+HCOO]- 325.238431 192.8
[M+CH3COO]- 339.254081 205.2
[M+Na-2H]- 301.214896 174.4
[M]+ 280.23968142 180.1
[M]- 280.24077858 180.1
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

patents stripe