Spectrum WA001746 for Albendazole sulfone

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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/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CLSJYOLYMZNKJB-UHFFFAOYSA-N
C12H15N3O4S
297.07832696
O=S(=O)(C=1C=CC=2N=C(N=C(O)OC)NC2C1)CCC

Mass Spectral Metadata

NameValue
WA001746
2016.01.19 (Created 2007.08.01, modified 2011.09.27)
Nihon Waters K.K.
CC BY-NC
297.07833
ZQ, Waters
LC-ESI-Q
MS1
ESI
13.180 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
45 V
ignore rel.int. < 5
positive
2.224083792564013
0.6539120030361512