Spectrum CO000195 for Fenbendazole

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
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
HDDSHPAODJUKPD-UHFFFAOYSA-N
C15H13N3O2S
299.072847656
OC(=NC1=NC=2C=CC(SC=3C=CC=CC3)=CC2N1)OC

Mass Spectral Metadata

NameValue
CO000195
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
299.07285
Micromass Q-TOF II
LC-ESI-QTOF
MS2
50 eV
ESI
positive
2.3795705733120314
0.6692932821646658
300.08079
[M+H]+
0.09216184762427697 ppm
-2.7656000042952655E-5 Da