CID 466658

Chembl77459

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCC3=CC=CC=C3)C)C
InChI
InChI=1S/C20H20N2O3S/c1-13-9-14(2)11-17(10-13)26-19-15(3)18(23)21-20(24)22(19)25-12-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,21,23,24)
InChIKey
QQTQITNTDBGZGW-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-methyl-1-phenylmethoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.11948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 186.4
[M+Na]+ 391.10870 197.0
[M-H]- 367.11220 193.3
[M+NH4]+ 386.15330 196.3
[M+K]+ 407.08264 189.5
[M+H-H2O]+ 351.11674 176.5
[M+HCOO]- 413.11768 201.7
[M+CH3COO]- 427.13333 214.4
[M+Na-2H]- 389.09415 186.3
[M]+ 368.11893 191.3
[M]- 368.12003 191.3
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.