CID 5362579

Geranyl 2-ethylbutyrate

Structural Information

Molecular Formula
C16H28O2
SMILES
CCC(CC)C(=O)OC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11+
InChIKey
PFVYLGTZGQUUOT-SDNWHVSQSA-N
Compound name
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

34
Patents

252.20892 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.216196 167.4
[M+Na]+ 275.198138 170.8
[M-H]- 251.201644 166.4
[M+NH4]+ 270.242743 184.6
[M+K]+ 291.172078 169.0
[M+H-H2O]+ 235.206180 161.7
[M+HCOO]- 297.207121 185.1
[M+CH3COO]- 311.222771 199.9
[M+Na-2H]- 273.183586 164.3
[M]+ 252.20837142 170.5
[M]- 252.20946858 170.5
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