Spectrum CCMSLIB00000078221 for Albendazole (Albenza)

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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
54965-21-8
C12H15N3O2S
265.08849771999996
O=C(OC)NC1=NC=2C=CC(SCCC)=CC2N1
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
HXHWSAZORRCQMX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
265.089
1
Plate3_61_88_GH1_01_16501.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.25765156862781
0.582238689909421
266.096
[M+H]+
1.7577115024672914 ppm
-4.6771999996053637E-4 Da