Spectrum KO001982 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
KO001982
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID U011
138.04293
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
1.6856577315688939
0.8662567140560088
137
[M-H]-
260.2294306569982 ppm
-0.035651432000008754 Da