Spectrum KO001702 for 2,3-Pyridinedicarboxylate

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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/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
GJAWHXHKYYXBSV-UHFFFAOYSA-N
C7H5NO4
167.02185763999998
O=C(O)C1=NC=CC=C1C(=O)O

Mass Spectral Metadata

NameValue
KO001702
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
20 V
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID P094
167.02186
API3000, Applied Biosystems
LC-ESI-QQ
MS2
negative
1.2209887135488147
0.5302686607604004
166
[M-H]-
87.84120481920927 ppm
-0.014581639999988738 Da