CID 6447948

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

Structural Information

Molecular Formula
C27H26N2O4S
SMILES
CCCCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C\3/C(=O)NN(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C27H26N2O4S/c1-2-3-14-33-24-17-19(15-20(25(24)30)18-34-22-12-8-5-9-13-22)16-23-26(31)28-29(27(23)32)21-10-6-4-7-11-21/h4-13,15-17,30H,2-3,14,18H2,1H3,(H,28,31)/b23-16-
InChIKey
INEYKTMUQIYJJL-KQWNVCNZSA-N
Compound name
(4Z)-4-[[3-butoxy-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

474.16132 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.16860 217.3
[M+Na]+ 497.15054 230.8
[M+NH4]+ 492.19514 222.4
[M+K]+ 513.12448 222.1
[M-H]- 473.15404 222.5
[M+Na-2H]- 495.13599 224.0
[M]+ 474.16077 221.0
[M]- 474.16187 221.0
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.