CID 251529

Linalyl phenylacetate

Structural Information

Molecular Formula
C18H24O2
SMILES
CC(=CCCC(C)(C=C)OC(=O)CC1=CC=CC=C1)C
InChI
InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3
InChIKey
RROUXOOIXJRTOM-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

200
Patents

272.17764 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.184916 167.9
[M+Na]+ 295.166858 172.5
[M-H]- 271.170364 170.5
[M+NH4]+ 290.211463 184.2
[M+K]+ 311.140798 169.0
[M+H-H2O]+ 255.174900 161.5
[M+HCOO]- 317.175841 187.1
[M+CH3COO]- 331.191491 200.5
[M+Na-2H]- 293.152306 169.7
[M]+ 272.17709142 170.1
[M]- 272.17818858 170.1
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