CID 6479309

Chembl3274106

Structural Information

Molecular Formula
C20H25NO4
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCC(C#N)C(=O)OCC
InChI
InChI=1S/C20H25NO4/c1-3-15(8-10-17(13-21)20(22)23-4-2)6-5-7-16-9-11-18-19(12-16)25-14-24-18/h6,9,11-12,17H,3-5,7-8,10,14H2,1-2H3/b15-6+
InChIKey
KUXOGRUEJBTLRC-GIDUJCDVSA-N
Compound name
ethyl (E)-8-(1,3-benzodioxol-5-yl)-2-cyano-5-ethyloct-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.17834 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.185616 184.8
[M+Na]+ 366.167558 191.5
[M-H]- 342.171064 188.0
[M+NH4]+ 361.212163 196.6
[M+K]+ 382.141498 188.1
[M+H-H2O]+ 326.175600 171.1
[M+HCOO]- 388.176541 198.2
[M+CH3COO]- 402.192191 221.3
[M+Na-2H]- 364.153006 184.3
[M]+ 343.17779142 184.7
[M]- 343.17888858 184.7
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

No patent data available for this compound.