Dataset

Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid, pyridine-4-carboxylic acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT102623 contains the MS2 mass spectrum of Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid, pyridine-4-carboxylic acid with the InChIkey TWBYWOBDOCUKOW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
SMILES	C1=CN=CC=C1C(=O)O
InChI Key	TWBYWOBDOCUKOW-UHFFFAOYSA-N
Molecular Formula	C6H5NO2
Exact Mass	123.111 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT102623
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:06:32.621376
MetadataModified	2024-01-11T21:06:32.899827
MetadataPublished	2008-07-25

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C07446	KEGG Ligand
CHEMBL1203	ChEMBL
6032	ChEBI
523703	eMolecules
107145	Brenda
9186	Brenda
145338	Brenda
88359	Brenda
20024	Brenda
51669	Brenda
MTBLC6032	Metabolights
221707	Brenda
CB1462924	ChemicalBook
HMDB0060665	Human Metabolome Database
29535	Brenda
ZINC000000158593	ZINC
DTXSID8020757	EPA CompTox Dashboard
HY-I0736	MedChemExpress
S3V	PDBe
ISNICA	CCDC
30000650	NMRShiftDB
J4.559D	Nikkaji
MCULE-4582819440	Mcule
Y8SYN761TQ	FDA SRS
PD124116	ProbesDrugs
55-22-1	ACToR
5922	PubChem
SCHEMBL1108	SureChEMBL
DB16884	DrugBank
ISONICOTINIC ACID	clinicaltrials
15140952	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.