CID 3065409

107902-60-3

Structural Information

Molecular Formula
C36H24Br2N4O4S2
SMILES
C1=CC=C(C=C1)/C(=C/2\C(=S)N(C(=O)C2=O)C3=CC(=CC=C3)Br)/NCCN/C(=C\4/C(=S)N(C(=O)C4=O)C5=CC(=CC=C5)Br)/C6=CC=CC=C6
InChI
InChI=1S/C36H24Br2N4O4S2/c37-23-13-7-15-25(19-23)41-33(45)31(43)27(35(41)47)29(21-9-3-1-4-10-21)39-17-18-40-30(22-11-5-2-6-12-22)28-32(44)34(46)42(36(28)48)26-16-8-14-24(38)20-26/h1-16,19-20,39-40H,17-18H2/b29-27+,30-28+
InChIKey
NVGPVFWTFGHLEG-QAVVBOBSSA-N
Compound name
(4E)-1-(3-bromophenyl)-4-[[2-[[(E)-[1-(3-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 214.6
[M+Na]+ 820.94982 209.3
[M+NH4]+ 815.99442 213.9
[M+K]+ 836.92376 214.4
[M-H]- 796.95332 218.8
[M+Na-2H]- 818.93527 216.8
[M]+ 797.96005 214.4
[M]- 797.96115 214.4
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.