CID 3017442

Ethyl 3-ethyl-7-methyl-2,6-octadienoate

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=CC(=O)OCC)CCC=C(C)C
InChI
InChI=1S/C13H22O2/c1-5-12(9-7-8-11(3)4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3
InChIKey
KAMKWIZOEQZOLH-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-7-methylocta-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 153.6
[M+Na]+ 233.151208 158.4
[M-H]- 209.154714 153.1
[M+NH4]+ 228.195813 172.6
[M+K]+ 249.125148 156.9
[M+H-H2O]+ 193.159250 148.4
[M+HCOO]- 255.160191 173.3
[M+CH3COO]- 269.175841 190.1
[M+Na-2H]- 231.136656 153.3
[M]+ 210.16144142 156.2
[M]- 210.16253858 156.2
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

No patent data available for this compound.