Metabolite Sulfinpyrazone sulfide

Name

Sulfinpyrazone sulfide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

BH57G6G6BN

CAS number

Not Available

Weight

Average: 388.482
Monoisotopic: 388.124548584

Chemical Formula

C₂₃H₂₀N₂O₂S

InChI Key

PLGXGMUJUXKCDD-UHFFFAOYSA-N

InChI

InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

IUPAC Name

1,2-diphenyl-4-[2-(phenylsulfanyl)ethyl]pyrazolidine-3,5-dione

SMILES

O=C1C(CCSC2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-02u0-1892000000-da3a7de32f4bd0b270c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-bc7940db32ef03ea73a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0039000000-9b999fd68e97c15c9900
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0933000000-228616f1a90fcdd6545d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0195000000-212c73ac3b8c641b24d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-067i-4941000000-83aa713f5a8241980038
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-024i-1494000000-6941625685d05754030d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.2022749	predicted	DarkChem Lite v0.1.0
[M-H]-	196.3424749	predicted	DarkChem Lite v0.1.0
[M-H]-	193.2025	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.5016749	predicted	DarkChem Lite v0.1.0
[M+H]+	196.0782749	predicted	DarkChem Lite v0.1.0
[M+H]+	195.5605	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.1333749	predicted	DarkChem Lite v0.1.0
[M+Na]+	196.1088749	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.95984	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties