Spectrum CCMSLIB00000578119 for OROTATE

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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
967
65-86-1
C5H4N2O4
156.017106608
O=C1C=C(NC(=O)N1)C(=O)O
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
PXQPEWDEAKTCGB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
156.017
0
IROA_PLATE_ce_neg_1_D.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
0.2677177761683162
0.10773755874940273
155.009
[M-H]-
5.358450154697743 ppm
-8.306080000295424E-4 Da