CID 8294

Linalyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=CCCC(C)(C=C)OC(=O)C)C
InChI
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
InChIKey
UWKAYLJWKGQEPM-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

198
References

31711
Patents

196.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 148.8
[M+Na]+ 219.13555 157.4
[M+NH4]+ 214.18015 154.8
[M+K]+ 235.10949 152.7
[M-H]- 195.13905 146.4
[M+Na-2H]- 217.12100 150.3
[M]+ 196.14578 149.1
[M]- 196.14688 149.1
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