Spectrum CCMSLIB00000578177 for "PYRIDINE-2,3-DICARBOXYLATE"

Rating: (*)★(*)★(*)★(*)★(*)☆

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
89-00-9
1066
C7H5NO4
167.02185764
O=C(O)C1=NC=CC=C1C(=O)O
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

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
167.022
0
IROA_PLATE_neg_2_C.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
0.6055506958354294
0.2755979985302922
166.014
[M-H]-
3.5035599407709905 ppm
-5.816400000071553E-4 Da