CID 6449416

121608-33-1

Structural Information

Molecular Formula
C28H23Cl2N3O5S
SMILES
COC1=C(C=CC(=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)O
InChI
InChI=1S/C28H23Cl2N3O5S/c1-37-25-15-17(2-9-24(25)34)14-21-26(35)32(20-6-4-19(5-7-20)31-10-12-38-13-11-31)28(39)33(27(21)36)23-16-18(29)3-8-22(23)30/h2-9,14-16,34H,10-13H2,1H3/b21-14-
InChIKey
KTEZNAIEWDWSHK-STZFKDTASA-N
Compound name
(5Z)-1-(2,5-dichlorophenyl)-5-[(4-hydroxy-3-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

583.07355 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.08083 236.6
[M+Na]+ 606.06277 244.0
[M-H]- 582.06627 246.3
[M+NH4]+ 601.10737 235.4
[M+K]+ 622.03671 236.5
[M+H-H2O]+ 566.07081 224.2
[M+HCOO]- 628.07175 232.4
[M+CH3COO]- 642.08740 240.9
[M+Na-2H]- 604.04822 229.2
[M]+ 583.07300 238.3
[M]- 583.07410 238.3
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.