Spectrum MoNA001644 for MMV153413

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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
InChI=1S/C16H11F5N2O4S/c1-3-27-16(26)5-4(2)12(13(22)24)28-15(5)23-14(25)6-7(17)9(19)11(21)10(20)8(6)18/h3H2,1-2H3,(H2,22,24)(H,23,25)
ANCBHJKEYPZCTE-UHFFFAOYSA-N
C16H11F5N2O4S
422.035968932
O=C(OCC)C1=C(N=C(O)C=2C(F)=C(F)C(F)=C(F)C2F)SC(C(=O)N)=C1C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C16H11N2O4F5S
422.036
422.33
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.8409775457832585
0.5719318314674778
423.043070280122
[M+H]+
2.0533414657924394 ppm
-8.686518780223196E-4 Da