Spectrum MoNA001595 for MMV011229

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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/C14H11F3N4/c1-9-8-12(21-7-6-18-13(21)19-9)20-11-4-2-10(3-5-11)14(15,16)17/h2-8,20H,1H3
YLMPCKDYBHCDDQ-UHFFFAOYSA-N
C14H11F3N4
292.093581012
FC(F)(F)C1=CC=C(C=C1)NC2=CC(=NC3=NC=CN32)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C14H11N4F3
292.094
292.26
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.20564742828313043
0.07593929691533391
293.100652243846
[M+H]+
3.0664147183619863 ppm
-8.987681540020276E-4 Da