CID 466648

Chembl311668

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CCCON1C(=C(C(=O)NC1=O)C2CC2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C18H22N2O3S/c1-4-7-23-20-17(24-14-9-11(2)8-12(3)10-14)15(13-5-6-13)16(21)19-18(20)22/h8-10,13H,4-7H2,1-3H3,(H,19,21,22)
InChIKey
ZPMCQNQUYKNPNJ-UHFFFAOYSA-N
Compound name
5-cyclopropyl-6-(3,5-dimethylphenyl)sulfanyl-1-propoxypyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.1351 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 180.4
[M+Na]+ 369.12432 191.8
[M-H]- 345.12782 187.3
[M+NH4]+ 364.16892 187.1
[M+K]+ 385.09826 184.0
[M+H-H2O]+ 329.13236 171.6
[M+HCOO]- 391.13330 195.8
[M+CH3COO]- 405.14895 212.9
[M+Na-2H]- 367.10977 179.1
[M]+ 346.13455 188.0
[M]- 346.13565 188.0
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.