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: 20379
Patents: 404.11948 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	405.126756	196.7
[M+Na]+	427.108698	204.1
[M-H]-	403.112204	207.0
[M+NH4]+	422.153303	206.4
[M+K]+	443.082638	197.2
[M+H-H2O]+	387.116740	186.4
[M+HCOO]-	449.117681	211.3
[M+CH3COO]-	463.133331	205.9
[M+Na-2H]-	425.094146	193.6
[M]+	404.11893142	198.0
[M]-	404.12002858	198.0

Literature stripe

literature stripe

Patent stripe

patents stripe