CID 3065410

107902-62-5

Structural Information

Molecular Formula
C36H24Cl2N4O4S2
SMILES
C1=CC=C(C=C1)/C(=C/2\C(=S)N(C(=O)C2=O)C3=CC=C(C=C3)Cl)/NCCN/C(=C\4/C(=S)N(C(=O)C4=O)C5=CC=C(C=C5)Cl)/C6=CC=CC=C6
InChI
InChI=1S/C36H24Cl2N4O4S2/c37-23-11-15-25(16-12-23)41-33(45)31(43)27(35(41)47)29(21-7-3-1-4-8-21)39-19-20-40-30(22-9-5-2-6-10-22)28-32(44)34(46)42(36(28)48)26-17-13-24(38)14-18-26/h1-18,39-40H,19-20H2/b29-27+,30-28+
InChIKey
ZEBWIXAVFDWZRV-QAVVBOBSSA-N
Compound name
(4E)-1-(4-chlorophenyl)-4-[[2-[[(E)-[1-(4-chlorophenyl)-4,5-dioxo-2-sulfanylidenepyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidenepyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.0616 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.06888 259.9
[M+Na]+ 733.05082 273.1
[M+NH4]+ 728.09542 264.0
[M+K]+ 749.02476 263.5
[M-H]- 709.05432 268.8
[M+Na-2H]- 731.03627 267.9
[M]+ 710.06105 265.4
[M]- 710.06215 265.4
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.