CID 212700

3,5-pyrazolidinedione, 4,4'-(dithiobis(ethyleneiminomethylidyne))bis(1,2-diphenyl-

Structural Information

Molecular Formula
C36H32N6O4S2
SMILES
C1=CC=C(C=C1)N2C(=C(C(=O)N2C3=CC=CC=C3)C=NCCSSCCN=CC4=C(N(N(C4=O)C5=CC=CC=C5)C6=CC=CC=C6)O)O
InChI
InChI=1S/C36H32N6O4S2/c43-33-31(34(44)40(28-15-7-2-8-16-28)39(33)27-13-5-1-6-14-27)25-37-21-23-47-48-24-22-38-26-32-35(45)41(29-17-9-3-10-18-29)42(36(32)46)30-19-11-4-12-20-30/h1-20,25-26,43,45H,21-24H2
InChIKey
NIVOCLZXLRVJNN-UHFFFAOYSA-N
Compound name
5-hydroxy-4-[2-[2-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]-1,2-diphenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.1926 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.19988 256.6
[M+Na]+ 699.18182 265.2
[M-H]- 675.18532 271.4
[M+NH4]+ 694.22642 254.7
[M+K]+ 715.15576 254.3
[M+H-H2O]+ 659.18986 245.4
[M+HCOO]- 721.19080 270.0
[M+CH3COO]- 735.20645 261.6
[M+Na-2H]- 697.16727 252.9
[M]+ 676.19205 264.4
[M]- 676.19315 264.4
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.