Spectrum FiehnHILIC001746 for Albendazole

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  • Originally submitted to the Fiehn Lab HILIC Library

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
HXHWSAZORRCQMX-UHFFFAOYSA-N
C12H15N3O2S
265.08849772
OC(=NC1=NC=2C=CC(SCCC)=CC2N1)OC
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)

Mass Spectral Metadata

NameValue
266.0935
M + 0
15 eV
positive
862
7.060233
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.5950637242397951
0.725944785386277
[M+H]+
11.152921811374972 ppm
-0.002967720000015106 Da