CID 466656

Chembl77426

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
CCCON1C(=C(C(=O)NC1=O)C)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C16H20N2O3S/c1-5-6-21-18-15(12(4)14(19)17-16(18)20)22-13-8-10(2)7-11(3)9-13/h7-9H,5-6H2,1-4H3,(H,17,19,20)
InChIKey
CHBSLCACTHZISA-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-methyl-1-propoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.11948 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 172.4
[M+Na]+ 343.10870 183.4
[M-H]- 319.11220 176.3
[M+NH4]+ 338.15330 184.9
[M+K]+ 359.08264 177.2
[M+H-H2O]+ 303.11674 164.1
[M+HCOO]- 365.11768 187.6
[M+CH3COO]- 379.13333 206.4
[M+Na-2H]- 341.09415 171.8
[M]+ 320.11893 178.6
[M]- 320.12003 178.6
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.