CID 466639

Chembl76955

Structural Information

Molecular Formula
C24H28N2O3S
SMILES
CC1=CC(=CC=C1)CCON2C(=C(C(=O)NC2=O)C(C)C)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C24H28N2O3S/c1-15(2)21-22(27)25-24(28)26(29-10-9-19-8-6-7-16(3)12-19)23(21)30-20-13-17(4)11-18(5)14-20/h6-8,11-15H,9-10H2,1-5H3,(H,25,27,28)
InChIKey
VMTYDBBFKWRJII-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-[2-(3-methylphenyl)ethoxy]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.18207 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18935 202.7
[M+Na]+ 447.17129 211.8
[M-H]- 423.17479 209.2
[M+NH4]+ 442.21589 210.4
[M+K]+ 463.14523 204.2
[M+H-H2O]+ 407.17933 192.4
[M+HCOO]- 469.18027 215.5
[M+CH3COO]- 483.19592 228.2
[M+Na-2H]- 445.15674 199.1
[M]+ 424.18152 208.7
[M]- 424.18262 208.7
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.