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 267.3
[M+Na]+ 733.05082 273.3
[M-H]- 709.05432 282.4
[M+NH4]+ 728.09542 267.6
[M+K]+ 749.02476 263.1
[M+H-H2O]+ 693.05886 259.2
[M+HCOO]- 755.05980 266.2
[M+CH3COO]- 769.07545 270.5
[M+Na-2H]- 731.03627 256.2
[M]+ 710.06105 270.4
[M]- 710.06215 270.4
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.