CID 466659

Chembl312190

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCCC3=CC=CC=C3)C)C
InChI
InChI=1S/C21H22N2O3S/c1-14-11-15(2)13-18(12-14)27-20-16(3)19(24)22-21(25)23(20)26-10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3,(H,22,24,25)
InChIKey
BJUINRQBXRFFBD-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-methyl-1-(2-phenylethoxy)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1351 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 190.7
[M+Na]+ 405.12432 200.8
[M-H]- 381.12782 197.3
[M+NH4]+ 400.16892 200.0
[M+K]+ 421.09826 193.1
[M+H-H2O]+ 365.13236 180.6
[M+HCOO]- 427.13330 205.6
[M+CH3COO]- 441.14895 217.3
[M+Na-2H]- 403.10977 190.1
[M]+ 382.13455 195.8
[M]- 382.13565 195.8
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.