CID 6449409

121608-26-2

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/c1-36-21-11-5-18(6-12-21)17-22-26(34)32(20-9-7-19(8-10-20)31-13-15-37-16-14-31)28(38)33(27(22)35)24-4-2-3-23(29)25(24)30/h2-12,17H,13-16H2,1H3/b22-17-
InChIKey
DDCGLPIFYWXGIK-XLNRJJMWSA-N
Compound name
(5Z)-1-(2,3-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 235.0
[M+Na]+ 590.06782 242.5
[M-H]- 566.07132 245.5
[M+NH4]+ 585.11242 234.9
[M+K]+ 606.04176 234.6
[M+H-H2O]+ 550.07586 221.9
[M+HCOO]- 612.07680 232.0
[M+CH3COO]- 626.09245 239.7
[M+Na-2H]- 588.05327 228.0
[M]+ 567.07805 236.4
[M]- 567.07915 236.4
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.