CID 6474750

Chembl417916

Structural Information

Molecular Formula
C19H18N2O2S2
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CS2)SC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O2S2/c1-2-16-17(22)20-19(23)21(12-6-10-14-11-7-13-24-14)18(16)25-15-8-4-3-5-9-15/h3-11,13H,2,12H2,1H3,(H,20,22,23)/b10-6+
InChIKey
LGBXPEBWNHODMP-UXBLZVDNSA-N
Compound name
5-ethyl-6-phenylsulfanyl-1-[(E)-3-thiophen-2-ylprop-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.08096 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08824 184.6
[M+Na]+ 393.07018 195.3
[M-H]- 369.07368 191.1
[M+NH4]+ 388.11478 196.7
[M+K]+ 409.04412 185.8
[M+H-H2O]+ 353.07822 176.9
[M+HCOO]- 415.07916 196.3
[M+CH3COO]- 429.09481 194.7
[M+Na-2H]- 391.05563 182.0
[M]+ 370.08041 188.3
[M]- 370.08151 188.3
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.