CID 6431104

Farnesyl propionate

Structural Information

Molecular Formula
C18H30O2
SMILES
CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
InChIKey
XFACLYNWBJYMCK-IUBLYSDUSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

278.22458 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.231856 174.9
[M+Na]+ 301.213798 177.9
[M-H]- 277.217304 173.7
[M+NH4]+ 296.258403 191.2
[M+K]+ 317.187738 175.0
[M+H-H2O]+ 261.221840 169.1
[M+HCOO]- 323.222781 192.3
[M+CH3COO]- 337.238431 204.3
[M+Na-2H]- 299.199246 170.9
[M]+ 278.22403142 178.1
[M]- 278.22512858 178.1
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