CID 6474745

Chembl56036

Structural Information

Molecular Formula
C19H17N3O2S
SMILES
CC1=C(N(C(=O)NC1=O)C/C=C/C2=CN=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C19H17N3O2S/c1-14-17(23)21-19(24)22(12-6-8-15-7-5-11-20-13-15)18(14)25-16-9-3-2-4-10-16/h2-11,13H,12H2,1H3,(H,21,23,24)/b8-6+
InChIKey
LPZPIJGAMUQQSS-SOFGYWHQSA-N
Compound name
5-methyl-6-phenylsulfanyl-1-[(E)-3-pyridin-3-ylprop-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.10416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11144 182.6
[M+Na]+ 374.09338 192.8
[M-H]- 350.09688 187.6
[M+NH4]+ 369.13798 191.5
[M+K]+ 390.06732 183.6
[M+H-H2O]+ 334.10142 172.3
[M+HCOO]- 396.10236 197.1
[M+CH3COO]- 410.11801 192.2
[M+Na-2H]- 372.07883 184.3
[M]+ 351.10361 184.6
[M]- 351.10471 184.6
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.