Spectrum MoNA001781 for UROCANATE

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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/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
LOIYMIARKYCTBW-OWOJBTEDSA-N
C6H6N2O2
138.042927432
O=C(O)C=CC1=CN=CN1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
40
C6H6N2O2
138.04293
138.04293
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.946855896263835
0.5314107102088981
139.050844828288
[M+H]+
0.37830559071769776 ppm
-5.260371199256042E-5 Da