CID 13158550

Brn 4598500

Structural Information

Molecular Formula
C24H16Cl2N2O4S
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=S)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C24H16Cl2N2O4S/c1-32-21-10-14(7-8-20(21)29)9-19-22(30)27(17-5-3-2-4-6-17)24(33)28(23(19)31)18-12-15(25)11-16(26)13-18/h2-13,29H,1H3/b19-9+
InChIKey
KRFSQNSTLJVKED-DJKKODMXSA-N
Compound name
(5E)-1-(3,5-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.02078 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.02806 213.1
[M+Na]+ 521.01000 223.5
[M-H]- 497.01350 221.8
[M+NH4]+ 516.05460 218.7
[M+K]+ 536.98394 214.2
[M+H-H2O]+ 481.01804 203.4
[M+HCOO]- 543.01898 215.1
[M+CH3COO]- 557.03463 220.6
[M+Na-2H]- 518.99545 208.2
[M]+ 498.02023 217.4
[M]- 498.02133 217.4
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.