Spectrum MoNA001582 for MMV658993

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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/C19H19ClN4O2S/c1-13-17(20)19(24-18(23-13)16-5-3-4-11-21-16)22-12-10-14-6-8-15(9-7-14)27(2,25)26/h3-9,11H,10,12H2,1-2H3,(H,22,23,24)
UYLYXPZYFFLBLV-UHFFFAOYSA-N
C19H19ClN4O2S
402.09172452800004
O=S(=O)(C1=CC=C(C=C1)CCN=C2NC(=NC(=C2Cl)C)C=3N=CC=CC3)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C19H19N4O2ClS
402.092
402.9
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.5716574123023721
0.20618182845401245
403.098846435547
[M+H]+
2.1039317292864297 ppm
-8.480924530545053E-4 Da