CID 94099

Ethyl 3-ethyl-4,7-dimethyl-2,6-octadienoate

Structural Information

Molecular Formula
C14H24O2
SMILES
CCC(=CC(=O)OCC)C(C)CC=C(C)C
InChI
InChI=1S/C14H24O2/c1-6-13(10-14(15)16-7-2)12(5)9-8-11(3)4/h8,10,12H,6-7,9H2,1-5H3
InChIKey
NZYDJUTXGIGUQA-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-4,7-dimethylocta-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.17763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.184906 158.0
[M+Na]+ 247.166848 162.3
[M-H]- 223.170354 157.4
[M+NH4]+ 242.211453 176.4
[M+K]+ 263.140788 160.9
[M+H-H2O]+ 207.174890 152.7
[M+HCOO]- 269.175831 176.4
[M+CH3COO]- 283.191481 193.9
[M+Na-2H]- 245.152296 156.0
[M]+ 224.17708142 160.3
[M]- 224.17817858 160.3
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