CID 6474755

Chembl55783

Structural Information

Molecular Formula
C23H20N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC3=CC=CC=C3O2)SC4=CC=CC=C4
InChI
InChI=1S/C23H20N2O3S/c1-2-19-21(26)24-23(27)25(22(19)29-18-11-4-3-5-12-18)14-8-10-17-15-16-9-6-7-13-20(16)28-17/h3-13,15H,2,14H2,1H3,(H,24,26,27)/b10-8+
InChIKey
DRJUMSWGDKURDB-CSKARUKUSA-N
Compound name
1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.11948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12676 197.4
[M+Na]+ 427.10870 209.1
[M-H]- 403.11220 206.1
[M+NH4]+ 422.15330 207.4
[M+K]+ 443.08264 201.2
[M+H-H2O]+ 387.11674 188.4
[M+HCOO]- 449.11768 213.4
[M+CH3COO]- 463.13333 207.8
[M+Na-2H]- 425.09415 198.0
[M]+ 404.11893 203.9
[M]- 404.12003 203.9
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

No patent data available for this compound.