CID 6447944

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

Structural Information

Molecular Formula
C25H22N2O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C\3/C(=O)NN(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C25H22N2O4S/c1-2-31-22-15-17(13-18(23(22)28)16-32-20-11-7-4-8-12-20)14-21-24(29)26-27(25(21)30)19-9-5-3-6-10-19/h3-15,28H,2,16H2,1H3,(H,26,29)/b21-14-
InChIKey
LUELDZSTYIQYEU-STZFKDTASA-N
Compound name
(4Z)-4-[[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.13004 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13732 207.9
[M+Na]+ 469.11926 215.1
[M-H]- 445.12276 215.7
[M+NH4]+ 464.16386 214.9
[M+K]+ 485.09320 206.5
[M+H-H2O]+ 429.12730 198.0
[M+HCOO]- 491.12824 219.9
[M+CH3COO]- 505.14389 215.4
[M+Na-2H]- 467.10471 203.2
[M]+ 446.12949 208.9
[M]- 446.13059 208.9
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.