CID 6449418

1-(2,5-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(=C5)Cl)Cl
InChI
InChI=1S/C27H20Cl2FN3O3S/c28-18-3-10-23(29)24(16-18)33-26(35)22(15-17-1-4-19(30)5-2-17)25(34)32(27(33)37)21-8-6-20(7-9-21)31-11-13-36-14-12-31/h1-10,15-16H,11-14H2/b22-15-
InChIKey
PEQKZZVDCMDEDQ-JCMHNJIXSA-N
Compound name
(5Z)-1-(2,5-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 230.5
[M+Na]+ 578.04787 247.7
[M+NH4]+ 573.09247 236.2
[M+K]+ 594.02181 235.6
[M-H]- 554.05137 238.4
[M+Na-2H]- 576.03332 238.0
[M]+ 555.05810 236.3
[M]- 555.05920 236.3
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.