CID 21123997

Ns00116733

Structural Information

Molecular Formula
C23H20N2O4S
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C23H20N2O4S/c26-19-11-13-20(14-12-19)30(29)16-15-21-22(27)24(17-7-3-1-4-8-17)25(23(21)28)18-9-5-2-6-10-18/h1-14,21,26H,15-16H2
InChIKey
SAVSPYPVPBCSAE-UHFFFAOYSA-N
Compound name
4-[2-(4-hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12166 199.4
[M+Na]+ 443.10360 206.8
[M-H]- 419.10710 208.7
[M+NH4]+ 438.14820 207.8
[M+K]+ 459.07754 199.9
[M+H-H2O]+ 403.11164 189.5
[M+HCOO]- 465.11258 212.7
[M+CH3COO]- 479.12823 208.0
[M+Na-2H]- 441.08905 195.7
[M]+ 420.11383 200.7
[M]- 420.11493 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.