CID 3065400

(4e)-1-(4-bromophenyl)-4-[[2-[[(e)-[1-(4-bromophenyl)-4,5-dioxo-2-sulfanylidenepyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidenepyrrolidine-2,3-dione

Structural Information

Molecular Formula
C36H24Br2N4O4S2
SMILES
C1=CC=C(C=C1)/C(=C/2\C(=S)N(C(=O)C2=O)C3=CC=C(C=C3)Br)/NCCN/C(=C\4/C(=S)N(C(=O)C4=O)C5=CC=C(C=C5)Br)/C6=CC=CC=C6
InChI
InChI=1S/C36H24Br2N4O4S2/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
RAOCEYFQTBSZGD-QAVVBOBSSA-N
Compound name
(4E)-1-(4-bromophenyl)-4-[[2-[[(E)-[1-(4-bromophenyl)-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

797.9606 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.96788 225.5
[M+Na]+ 820.94982 231.6
[M-H]- 796.95332 240.6
[M+NH4]+ 815.99442 228.9
[M+K]+ 836.92376 215.6
[M+H-H2O]+ 780.95786 232.7
[M+HCOO]- 842.95880 229.6
[M+CH3COO]- 856.97445 232.0
[M+Na-2H]- 818.93527 221.1
[M]+ 797.96005 256.9
[M]- 797.96115 256.9
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.