CID 81573

Nerolidyl propionate

Structural Information

Molecular Formula
C18H30O2
SMILES
CCC(=O)OC(C)(CCC=C(C)CCC=C(C)C)C=C
InChI
InChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3
InChIKey
NPSBIIPKEQTFPA-UHFFFAOYSA-N
Compound name
3,7,11-trimethyldodeca-1,6,10-trien-3-yl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

278.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 173.8
[M+Na]+ 301.21380 180.9
[M+NH4]+ 296.25840 178.4
[M+K]+ 317.18774 175.6
[M-H]- 277.21730 170.7
[M+Na-2H]- 299.19925 173.4
[M]+ 278.22403 173.5
[M]- 278.22513 173.5
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