Spectrum MoNA001451 for MMV689060

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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/C14H18Cl2N4/c15-12-2-1-11(9-13(12)16)10-19-5-7-20(8-6-19)14-17-3-4-18-14/h1-2,9H,3-8,10H2,(H,17,18)
WBCVJSUFNMLANH-UHFFFAOYSA-N
C14H18Cl2N4
312.090851936
ClC1=CC=C(C=C1Cl)CN2CCN(C3=NCCN3)CC2

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C14H18N4Cl2
312.091
313.23
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.6824414608547538
0.23177300181236915
313.098114013672
[M+H]+
2.2610239292572207 ppm
-7.07922327990218E-4 Da