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]+ 344.18562 184.8
[M+Na]+ 366.16756 191.5
[M-H]- 342.17106 188.0
[M+NH4]+ 361.21216 196.6
[M+K]+ 382.14150 188.1
[M+H-H2O]+ 326.17560 171.1
[M+HCOO]- 388.17654 198.2
[M+CH3COO]- 402.19219 221.3
[M+Na-2H]- 364.15301 184.3
[M]+ 343.17779 184.7
[M]- 343.17889 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.