CID 6449414

1-(2,5-dichlorophenyl)-5-(p-methoxybenzylidene)-3-(4-(morpholino)phenyl)thiobarbituric acid

Structural Information

Molecular Formula
C28H23Cl2N3O4S
SMILES
COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N(C2=O)C3=C(C=CC(=C3)Cl)Cl)C4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C28H23Cl2N3O4S/c1-36-22-9-2-18(3-10-22)16-23-26(34)32(21-7-5-20(6-8-21)31-12-14-37-15-13-31)28(38)33(27(23)35)25-17-19(29)4-11-24(25)30/h2-11,16-17H,12-15H2,1H3/b23-16-
InChIKey
UDNLZAIYQQRLAH-KQWNVCNZSA-N
Compound name
(5Z)-1-(2,5-dichlorophenyl)-5-[(4-methoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.0786 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.08588 232.8
[M+Na]+ 590.06782 250.8
[M+NH4]+ 585.11242 238.7
[M+K]+ 606.04176 238.7
[M-H]- 566.07132 242.0
[M+Na-2H]- 588.05327 240.8
[M]+ 567.07805 239.1
[M]- 567.07915 239.1
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.