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]+ 355.11110 183.1
[M+Na]+ 377.09304 193.4
[M-H]- 353.09654 190.6
[M+NH4]+ 372.13764 194.0
[M+K]+ 393.06698 186.8
[M+H-H2O]+ 337.10108 174.5
[M+HCOO]- 399.10202 199.4
[M+CH3COO]- 413.11767 193.9
[M+Na-2H]- 375.07849 182.5
[M]+ 354.10327 187.7
[M]- 354.10437 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.