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
8
Annotation Hits

1143
References

20458
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

literature stripe

Patent stripe

patents stripe