CID 6474749

Chembl301191

Structural Information

Molecular Formula
C18H16N2O2S2
SMILES
CC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CS2)SC3=CC=CC=C3
InChI
InChI=1S/C18H16N2O2S2/c1-13-16(21)19-18(22)20(11-5-9-14-10-6-12-23-14)17(13)24-15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,19,21,22)/b9-5+
InChIKey
ADPOSKVTRRHKDQ-WEVVVXLNSA-N
Compound name
5-methyl-6-phenylsulfanyl-1-[(E)-3-thiophen-2-ylprop-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.0653 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07258 180.6
[M+Na]+ 379.05452 191.7
[M-H]- 355.05802 187.3
[M+NH4]+ 374.09912 193.3
[M+K]+ 395.02846 182.5
[M+H-H2O]+ 339.06256 173.1
[M+HCOO]- 401.06350 192.6
[M+CH3COO]- 415.07915 191.1
[M+Na-2H]- 377.03997 178.4
[M]+ 356.06475 184.0
[M]- 356.06585 184.0
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.