Spectrum KO002007 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
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)
FBZONXHGGPHHIY-UHFFFAOYSA-N
C10H7NO4
205.037507704
O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1

Mass Spectral Metadata

NameValue
KO002007
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 X004
205.03751
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
1.9337078637333835
0.5803088789504433
204
[M-H]-
148.19462745105972 ppm
-0.03023170400001618 Da