Spectrum MoNA001501 for MMV1088520

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
CUYSQTKDDPCISN-UHFFFAOYSA-N
InChI=1S/C18H21N3OS/c1-13(2)21(10-15-6-4-5-9-19-15)11-16-12-23-18(20-16)17-8-7-14(3)22-17/h4-9,12-13H,10-11H2,1-3H3
C18H21N3OS
327.140533292
N=1C=CC=CC1CN(CC=2N=C(SC2)C=3OC(=CC3)C)C(C)C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C18H21N3OS
327.141
327.45
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.6009704160508482
0.4754469155320039
328.14776353287
[M+H]+
2.2543476208242654 ppm
-7.397591299991291E-4 Da