CID 6449423

1-(2,6-dichlorophenyl)-5-(p-fluorobenzylidene)-3-(4-(morpholino)phenyl)thiobarbituric acid

Structural Information

Molecular Formula
C27H20Cl2FN3O3S
SMILES
C1COCCN1C2=CC=C(C=C2)N3C(=O)/C(=C/C4=CC=C(C=C4)F)/C(=O)N(C3=S)C5=C(C=CC=C5Cl)Cl
InChI
InChI=1S/C27H20Cl2FN3O3S/c28-22-2-1-3-23(29)24(22)33-26(35)21(16-17-4-6-18(30)7-5-17)25(34)32(27(33)37)20-10-8-19(9-11-20)31-12-14-36-15-13-31/h1-11,16H,12-15H2/b21-16-
InChIKey
PVKGHVIGOVZSAH-PGMHBOJBSA-N
Compound name
(5Z)-1-(2,6-dichlorophenyl)-5-[(4-fluorophenyl)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

555.05865 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.06593 231.8
[M+Na]+ 578.04787 240.2
[M-H]- 554.05137 241.0
[M+NH4]+ 573.09247 232.3
[M+K]+ 594.02181 231.0
[M+H-H2O]+ 538.05591 217.9
[M+HCOO]- 600.05685 227.9
[M+CH3COO]- 614.07250 236.5
[M+Na-2H]- 576.03332 224.2
[M]+ 555.05810 230.8
[M]- 555.05920 230.8
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.