CID 6449412

1-(2,3-dichlorophenyl)-3-(4-(morpholino)phenyl)-5-(m-nitrobenzylidene)thiobarbituric acid

Structural Information

Molecular Formula
C27H20Cl2N4O5S
SMILES
C1COCCN1C2=CC=C(C=C2)N3C(=O)/C(=C/C4=CC(=CC=C4)[N+](=O)[O-])/C(=O)N(C3=S)C5=C(C(=CC=C5)Cl)Cl
InChI
InChI=1S/C27H20Cl2N4O5S/c28-22-5-2-6-23(24(22)29)32-26(35)21(16-17-3-1-4-20(15-17)33(36)37)25(34)31(27(32)39)19-9-7-18(8-10-19)30-11-13-38-14-12-30/h1-10,15-16H,11-14H2/b21-16-
InChIKey
DQAHTNSVLSVSKG-PGMHBOJBSA-N
Compound name
(5Z)-1-(2,3-dichlorophenyl)-3-(4-morpholin-4-ylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.05316 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.06044 229.6
[M+Na]+ 605.04238 247.1
[M+NH4]+ 600.08698 234.9
[M+K]+ 621.01632 238.6
[M-H]- 581.04588 239.5
[M+Na-2H]- 603.02783 237.5
[M]+ 582.05261 235.8
[M]- 582.05371 235.8
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.