CID 564550

Linalyl hexanoate

Structural Information

Molecular Formula
C16H28O2
SMILES
CCCCCC(=O)OC(C)(CCC=C(C)C)C=C
InChI
InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChIKey
ALKCLFLTXBBMMP-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl hexanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

15056
Patents

252.20892 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.21620 166.2
[M+Na]+ 275.19814 174.0
[M+NH4]+ 270.24274 171.5
[M+K]+ 291.17208 168.3
[M-H]- 251.20164 163.6
[M+Na-2H]- 273.18359 166.7
[M]+ 252.20837 166.2
[M]- 252.20947 166.2
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