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]+ 421.121656 199.4
[M+Na]+ 443.103598 206.8
[M-H]- 419.107104 208.7
[M+NH4]+ 438.148203 207.8
[M+K]+ 459.077538 199.9
[M+H-H2O]+ 403.111640 189.5
[M+HCOO]- 465.112581 212.7
[M+CH3COO]- 479.128231 208.0
[M+Na-2H]- 441.089046 195.7
[M]+ 420.11383142 200.7
[M]- 420.11492858 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.