Spectrum KO000723 for Ethionamide

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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/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
AEOCXXJPGCBFJA-UHFFFAOYSA-N
C8H10N2S
166.05646932
N=C(S)C=1C=CN=C(C1)CC

Mass Spectral Metadata

NameValue
KEIO_ID E012
KO000723
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
166.05647
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
0.6375197083868708
0.26586636856866486
165
[M-H]-
298.1413333333366 ppm
-0.04919332000000054 Da