Spectrum CCMSLIB00000078255 for "Azathioprine (Azasan, Imuran)"

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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
446-86-6
C9H7N7O2S
277.038193464
O=[N+]([O-])C=1N=CN(C1SC2=NC=NC=3N=CNC32)C
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
LMEKQMALGUDUQG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
277.038
1
Plate4_21_40_GH3_01_16504.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.741187028695031
0.7852415349012085
278.046
[M+H]+
0.5879027212215245 ppm
-1.6346400002476003E-4 Da