CID 6449411

121608-28-4

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/c1-37-24-16-17(5-10-23(24)34)15-20-26(35)32(19-8-6-18(7-9-19)31-11-13-38-14-12-31)28(39)33(27(20)36)22-4-2-3-21(29)25(22)30/h2-10,15-16,34H,11-14H2,1H3/b20-15-
InChIKey
LDQBRRHWQUTWDR-HKWRFOASSA-N
Compound name
(5Z)-1-(2,3-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 236.2
[M+Na]+ 606.06277 253.4
[M+NH4]+ 601.10737 241.3
[M+K]+ 622.03671 242.5
[M-H]- 582.06627 244.6
[M+Na-2H]- 604.04822 243.1
[M]+ 583.07300 242.1
[M]- 583.07410 242.1
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.