CID 6448520

Brn 5364819

Structural Information

Molecular Formula
C27H19N3O4S2
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)N(C2=O)C3=NC(=CS3)C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C27H19N3O4S2/c1-34-23-15-17(12-13-22(23)31)14-20-24(32)29(19-10-6-3-7-11-19)27(35)30(25(20)33)26-28-21(16-36-26)18-8-4-2-5-9-18/h2-16,31H,1H3/b20-14+
InChIKey
RGCRPCOBBLUIIW-XSFVSMFZSA-N
Compound name
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-phenyl-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0817 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.08898 222.0
[M+Na]+ 536.07092 231.2
[M-H]- 512.07442 232.8
[M+NH4]+ 531.11552 225.9
[M+K]+ 552.04486 221.1
[M+H-H2O]+ 496.07896 212.1
[M+HCOO]- 558.07990 228.8
[M+CH3COO]- 572.09555 228.7
[M+Na-2H]- 534.05637 216.1
[M]+ 513.08115 223.1
[M]- 513.08225 223.1
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.