Metabolite 5-OH-riluzole

Name

5-OH-riluzole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 250.2
Monoisotopic: 250.002383072

Chemical Formula

C₈H₅F₃N₂O₂S

InChI Key

ABPVPMBDUVEIQV-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-5-2-6-3(1-4(5)14)13-7(12)16-6/h1-2,14H,(H2,12,13)

IUPAC Name

2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-5-ol

SMILES

[H]N([H])C1=NC2=C(S1)C([H])=C(OC(F)(F)F)C(O)=C2[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-7be1c7214e4fbf9ec88e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-f81588b54c3b502b6a25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-8047edcc434344217165
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-6fb095b81ddc7b6f8a17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-3980000000-3ed5f38ffe690ca81cc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0790000000-a03609ad695365518619

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	151.32993	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.68793	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.16203	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties