CID 466646

Chembl306629

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)OCCC2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H24N2O3S/c1-4-19-20(25)23-22(26)24(27-11-10-17-8-6-5-7-9-17)21(19)28-18-13-15(2)12-16(3)14-18/h5-9,12-14H,4,10-11H2,1-3H3,(H,23,25,26)
InChIKey
KCLQFXARDFTSLX-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(2-phenylethoxy)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.15076 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 194.9
[M+Na]+ 419.13998 204.6
[M-H]- 395.14348 201.3
[M+NH4]+ 414.18458 203.7
[M+K]+ 435.11392 196.6
[M+H-H2O]+ 379.14802 184.6
[M+HCOO]- 441.14896 209.5
[M+CH3COO]- 455.16461 220.2
[M+Na-2H]- 417.12543 193.9
[M]+ 396.15021 200.4
[M]- 396.15131 200.4
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.