CID 6474747

Chembl435961

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CO2)SC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O3S/c1-2-16-17(22)20-19(23)21(12-6-8-14-9-7-13-24-14)18(16)25-15-10-4-3-5-11-15/h3-11,13H,2,12H2,1H3,(H,20,22,23)/b8-6+
InChIKey
MVYMSQHOOJDGLO-SOFGYWHQSA-N
Compound name
5-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.10382 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.111096 183.1
[M+Na]+ 377.093038 193.4
[M-H]- 353.096544 190.6
[M+NH4]+ 372.137643 194.0
[M+K]+ 393.066978 186.8
[M+H-H2O]+ 337.101080 174.5
[M+HCOO]- 399.102021 199.4
[M+CH3COO]- 413.117671 193.9
[M+Na-2H]- 375.078486 182.5
[M]+ 354.10327142 187.7
[M]- 354.10436858 187.7
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.