CID 466627

Chembl77112

Structural Information

Molecular Formula
C17H22N2O3S
SMILES
CCCON1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=C(C=C2)C
InChI
InChI=1S/C17H22N2O3S/c1-5-10-22-19-16(23-13-8-6-12(4)7-9-13)14(11(2)3)15(20)18-17(19)21/h6-9,11H,5,10H2,1-4H3,(H,18,20,21)
InChIKey
ODGAMYRIHAJBAO-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)sulfanyl-5-propan-2-yl-1-propoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.1351 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.14238 176.5
[M+Na]+ 357.12432 185.9
[M-H]- 333.12782 180.0
[M+NH4]+ 352.16892 188.1
[M+K]+ 373.09826 180.0
[M+H-H2O]+ 317.13236 168.0
[M+HCOO]- 379.13330 190.5
[M+CH3COO]- 393.14895 209.0
[M+Na-2H]- 355.10977 175.2
[M]+ 334.13455 182.1
[M]- 334.13565 182.1
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.