CID 6449415

1-(2,5-dichlorophenyl)-3-(4-morpholinophenyl)-5-(3-phenyl-2-propenylidene)thiobarbituric acid

Structural Information

Molecular Formula
C29H23Cl2N3O3S
SMILES
C1COCCN1C2=CC=C(C=C2)N3C(=O)/C(=C/C=C/C4=CC=CC=C4)/C(=O)N(C3=S)C5=C(C=CC(=C5)Cl)Cl
InChI
InChI=1S/C29H23Cl2N3O3S/c30-21-9-14-25(31)26(19-21)34-28(36)24(8-4-7-20-5-2-1-3-6-20)27(35)33(29(34)38)23-12-10-22(11-13-23)32-15-17-37-18-16-32/h1-14,19H,15-18H2/b7-4+,24-8-
InChIKey
WJFCMGNTKSIICD-REGBWQCZSA-N
Compound name
(5Z)-1-(2,5-dichlorophenyl)-3-(4-morpholin-4-ylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.08374 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.09102 236.4
[M+Na]+ 586.07296 243.3
[M-H]- 562.07646 246.2
[M+NH4]+ 581.11756 236.2
[M+K]+ 602.04690 233.7
[M+H-H2O]+ 546.08100 222.9
[M+HCOO]- 608.08194 233.0
[M+CH3COO]- 622.09759 240.5
[M+Na-2H]- 584.05841 229.1
[M]+ 563.08319 235.5
[M]- 563.08429 235.5
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.