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
5
Annotation Hits

0
References

38
Patents

252.20892 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.21620 167.4
[M+Na]+ 275.19814 170.8
[M-H]- 251.20164 166.4
[M+NH4]+ 270.24274 184.6
[M+K]+ 291.17208 169.0
[M+H-H2O]+ 235.20618 161.7
[M+HCOO]- 297.20712 185.1
[M+CH3COO]- 311.22277 199.9
[M+Na-2H]- 273.18359 164.3
[M]+ 252.20837 170.5
[M]- 252.20947 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

No literature data available for this compound.

Patent stripe

patents stripe