Spectrum CCMSLIB00000078097 for Edaravone (MCI-186)

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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
89-25-8
C10H10N2O
174.07931294
O=C1N(N=C(C)C1)C=2C=CC=CC2
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
QELUYTUMUWHWMC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
174.079
1
Plate2_1_20_GG5_01_16493.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.456523067518886
0.6242214937441332
175.087
[M+H]+
1.6159966188539576 ppm
-2.8294000000528285E-4 Da