Spectrum CCMSLIB00005435935 for Thiolutin

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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
C8H8N2O2S2
228.002719496
O=C(NC=1C(=O)N(C2=CSSC12)C)C
InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)
MHMRAFONCSQAIA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Crude
Orbitrap
0.0
1
f.ktahlan/KT-1/MUN/Ethyl Acetate/SC/14 SC on GSPG EthAc-pos.mzXML;
MS2
GNPS-LIBRARY
Tahlan, lfnothias
positive
1.7105367265404412
0.424940938819695
229.01
[M+H]+
3.010768088759373 ppm
-6.89496000006784E-4 Da