Spectrum MoNA001645 for MMV016838

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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/C22H16BrN3O/c1-14-4-6-15(7-5-14)21-12-19(18-11-16(23)8-9-20(18)26-21)22(27)25-17-3-2-10-24-13-17/h2-13H,1H3,(H,25,27)
MWJSPLARDCGVLH-UHFFFAOYSA-N
C22H16BrN3O
417.04767423199996
BrC=1C=CC=2N=C(C=C(C(O)=NC=3C=NC=CC3)C2C1)C=4C=CC(=CC4)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C22H16N3OBr
417.048
418.3
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.7195068579835732
0.25950724397462516
418.054779052734
[M+H]+
2.0695356430240364 ppm
-8.651792659861712E-4 Da