CID 6436518

Diethyl (e)-(3,7-dimethyl-2,6-octadienyl)malonate

Structural Information

Molecular Formula
C17H28O4
SMILES
CCOC(=O)C(C/C=C(\C)/CCC=C(C)C)C(=O)OCC
InChI
InChI=1S/C17H28O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11+
InChIKey
CNARYHFSSZYVQJ-SDNWHVSQSA-N
Compound name
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

296.19876 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.206036 175.8
[M+Na]+ 319.187978 179.0
[M-H]- 295.191484 174.8
[M+NH4]+ 314.232583 191.1
[M+K]+ 335.161918 177.8
[M+H-H2O]+ 279.196020 169.9
[M+HCOO]- 341.196961 193.0
[M+CH3COO]- 355.212611 206.1
[M+Na-2H]- 317.173426 171.2
[M]+ 296.19821142 180.9
[M]- 296.19930858 180.9
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