Metabolite 4-OH-riluzole

Name

4-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

GXFFABIWILZVMT-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-4-ol

SMILES

[H]N([H])C1=NC2=C(S1)C([H])=C(OC(F)(F)F)C([H])=C2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-7b0093744ab9df8563c7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-062daf579cc7a9d2e183
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-f4dffa29b80a37ad3f2e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0790000000-5dd30b397136f3de3282
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-b885862dec2e0385c719
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9520000000-e4b7ff78f7fc0e3692d7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	151.52037	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.87837	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.21071	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties