Spectrum CCMSLIB00005464434 for XANTHURENATE

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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
59-00-7
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
C10H7NO4
205.037507704
O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1
FBZONXHGGPHHIY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
205.038
-1
MSV000084495/peak/mzXML/GNPS00006_C2_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
1.1514129888644775
0.3534005132836508
204.03
[M-H]-
1.1356369162135116 ppm
-2.3170400001504277E-4 Da