Spectrum CCMSLIB00000078205 for Riluzole (Rilutek)

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
1744-22-5
C8H5F3N2OS
234.00746844
FC(F)(F)OC=1C=CC=2N=C(SC2C1)N
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
FTALBRSUTCGOEG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
234.007
MS2
1
Plate3_41_60_GG11_01_16500.mzXML
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.555943231689399
0.6276776707031907
235.015
[M+H]+
1.8655830479356086 ppm
-4.3844000001058703E-4 Da