Spectrum MoNA001368 for MMV012074

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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/C16H14ClN3O/c1-11-15(20-9-3-2-4-14(20)19-11)16(21)18-10-12-5-7-13(17)8-6-12/h2-9H,10H2,1H3,(H,18,21)
SWSQQPVYHNGFPD-UHFFFAOYSA-N
C16H14ClN3O
299.082539748
ClC1=CC=C(C=C1)CN=C(O)C2=C(N=C3C=CC=CN32)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C16H14N3OCl
299.083
299.76
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.7059037193568858
0.2356364504226661
300.089721679688
[M+H]+
2.6261089768936006 ppm
-7.880683119765308E-4 Da