CID 6447945

3,5-pyrazolidinedione, 4-((4-hydroxy-3-methoxy-5-((phenylthio)methyl)phenyl)methylene)-1-phenyl-

Structural Information

Molecular Formula
C24H20N2O4S
SMILES
COC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C\3/C(=O)NN(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C24H20N2O4S/c1-30-21-14-16(12-17(22(21)27)15-31-19-10-6-3-7-11-19)13-20-23(28)25-26(24(20)29)18-8-4-2-5-9-18/h2-14,27H,15H2,1H3,(H,25,28)/b20-13-
InChIKey
UWEGONQIZMEPGF-MOSHPQCFSA-N
Compound name
(4Z)-4-[[4-hydroxy-3-methoxy-5-(phenylsulfanylmethyl)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.11438 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.12166 203.8
[M+Na]+ 455.10360 211.6
[M-H]- 431.10710 211.9
[M+NH4]+ 450.14820 211.5
[M+K]+ 471.07754 203.1
[M+H-H2O]+ 415.11164 194.1
[M+HCOO]- 477.11258 216.2
[M+CH3COO]- 491.12823 211.8
[M+Na-2H]- 453.08905 199.6
[M]+ 432.11383 204.6
[M]- 432.11493 204.6
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.