CID 13158550

4,6(1h,5h)-pyrimidinedione, dihydro-1-(3,5-dichlorophenyl)-5-((4-hydroxy-3-methoxyphenyl)methylene)-3-phenyl-2-thioxo-

Structural Information

Molecular Formula
C24H16Cl2N2O4S
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C24H16Cl2N2O4S/c1-32-21-10-14(7-8-20(21)29)9-19-22(30)27(17-5-3-2-4-6-17)24(33)28(23(19)31)18-12-15(25)11-16(26)13-18/h2-13,29H,1H3/b19-9+
InChIKey
KRFSQNSTLJVKED-DJKKODMXSA-N
Compound name
(5E)-1-(3,5-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.02078 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.028056 213.1
[M+Na]+ 521.009998 223.5
[M-H]- 497.013504 221.8
[M+NH4]+ 516.054603 218.7
[M+K]+ 536.983938 214.2
[M+H-H2O]+ 481.018040 203.4
[M+HCOO]- 543.018981 215.1
[M+CH3COO]- 557.034631 220.6
[M+Na-2H]- 518.995446 208.2
[M]+ 498.02023142 217.4
[M]- 498.02132858 217.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.