CID 6450452

Geranyl heptanoate

Structural Information

Molecular Formula
C17H30O2
SMILES
CCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+
InChIKey
NSMHPPLPBQPIQJ-DTQAZKPQSA-N
Compound name
[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

266.22458 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.23186 171.2
[M+Na]+ 289.21380 178.8
[M+NH4]+ 284.25840 176.5
[M+K]+ 305.18774 172.4
[M-H]- 265.21730 169.0
[M+Na-2H]- 287.19925 171.1
[M]+ 266.22403 171.2
[M]- 266.22513 171.2
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