Metabolite Sulindac sulfide

Name

Sulindac sulfide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6UVA8S2DEY

CAS number

Not Available

Weight

Average: 340.411
Monoisotopic: 340.093328683

Chemical Formula

C₂₀H₁₇FO₂S

InChI Key

LFWHFZJPXXOYNR-MFOYZWKCSA-N

InChI

InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

IUPAC Name

2-[(1Z)-5-fluoro-2-methyl-1-{[4-(methylsulfanyl)phenyl]methylidene}-1H-inden-3-yl]acetic acid

SMILES

CSC1=CC=C(\C=C2\C(C)=C(CC(O)=O)C3=C2C=CC(F)=C3)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-009y-1196000000-50ee17c1a16398b0046b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0069000000-a4fed36dcf40a1deced6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000j-0069000000-3eb0787992c80669869f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007o-0039000000-e6c07aca99d6b9568d62
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-111ee6f5b3fe35a69383
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0190000000-e4d5c8b1e46f0baad175
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1090000000-5d42d1969b98566047ce

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.2315937	predicted	DarkChem Lite v0.1.0
[M-H]-	185.95155	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.30956	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.9156	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties