CID 5362579

73019-14-4

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
4
Annotation Hits

0
References

35
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 166.8
[M+Na]+ 275.19814 174.2
[M+NH4]+ 270.24274 172.1
[M+K]+ 291.17208 168.9
[M-H]- 251.20164 164.4
[M+Na-2H]- 273.18359 166.6
[M]+ 252.20837 166.7
[M]- 252.20947 166.7
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