CID 6474742

Chembl291786

Structural Information

Molecular Formula
C21H20N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H20N2O2S/c1-2-18-19(24)22-21(25)23(15-9-12-16-10-5-3-6-11-16)20(18)26-17-13-7-4-8-14-17/h3-14H,2,15H2,1H3,(H,22,24,25)/b12-9+
InChIKey
GLORUOWXGIWBIU-FMIVXFBMSA-N
Compound name
5-ethyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

364.12454 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13182 186.5
[M+Na]+ 387.11376 195.7
[M-H]- 363.11726 192.5
[M+NH4]+ 382.15836 196.2
[M+K]+ 403.08770 186.5
[M+H-H2O]+ 347.12180 176.4
[M+HCOO]- 409.12274 201.6
[M+CH3COO]- 423.13839 196.0
[M+Na-2H]- 385.09921 187.3
[M]+ 364.12399 188.7
[M]- 364.12509 188.7
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

patents stripe