Spectrum MoNA001669 for MMV495543

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C14H16N2O2S/c1-14(2,3)11-8-15-13(19-11)16-12(18)9-6-4-5-7-10(9)17/h4-8,17H,1-3H3,(H,15,16,18)
ZICPDEAWYOHKCV-UHFFFAOYSA-N
C14H16N2O2S
276.093248752
OC(=NC1=NC=C(S1)C(C)(C)C)C=2C=CC=CC2O

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C14H16N2O2S
276.093
276.36
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.6958255160057363
0.3166838397781407
277.100406154259
[M+H]+
2.932502886880681 ppm
-8.125977410031737E-4 Da