Spectrum CCMSLIB00005720387 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
104-98-3
736715
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
C6H6N2O2
138.042927432
O=C(O)C=CC1=CN=CN1
LOIYMIARKYCTBW-OWOJBTEDSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
138.043
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.335171971474184
0.5680475851680705
139.051
[M+H]+
0.7376286397683098 ppm
1.0256799998842325E-4 Da