CID 5342

Sulfinpyrazone

Structural Information

Molecular Formula
C23H20N2O3S
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
InChIKey
MBGGBVCUIVRRBF-UHFFFAOYSA-N
Compound name
4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1143
References

20301
Patents

404.11948 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12676 196.7
[M+Na]+ 427.10870 204.1
[M-H]- 403.11220 207.0
[M+NH4]+ 422.15330 206.4
[M+K]+ 443.08264 197.2
[M+H-H2O]+ 387.11674 186.4
[M+HCOO]- 449.11768 211.3
[M+CH3COO]- 463.13333 205.9
[M+Na-2H]- 425.09415 193.6
[M]+ 404.11893 198.0
[M]- 404.12003 198.0
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.