CID 466641

Chembl77315

Structural Information

Molecular Formula
C23H26N2O4S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCCOC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C23H26N2O4S/c1-15(2)20-21(26)24-23(27)25(29-11-10-28-18-8-6-5-7-9-18)22(20)30-19-13-16(3)12-17(4)14-19/h5-9,12-15H,10-11H2,1-4H3,(H,24,26,27)
InChIKey
FAQQTGBYDMDDRS-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(2-phenoxyethoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.16132 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16860 201.8
[M+Na]+ 449.15054 210.2
[M-H]- 425.15404 208.1
[M+NH4]+ 444.19514 209.0
[M+K]+ 465.12448 203.5
[M+H-H2O]+ 409.15858 191.2
[M+HCOO]- 471.15952 215.2
[M+CH3COO]- 485.17517 226.1
[M+Na-2H]- 447.13599 199.5
[M]+ 426.16077 208.4
[M]- 426.16187 208.4
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.