Dataset

4-Nitrobenzoic acid

This MassBank record with Accession MSBNK-LCSB-LU124753 contains the MS2 mass spectrum of 4-Nitrobenzoic acid with the InChIkey OTLNPYWUJOZPPA-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
SMILES	OC(=O)C1=CC=C(C=C1)[N+]([O-])=O
InChI Key	OTLNPYWUJOZPPA-UHFFFAOYSA-N
Molecular Formula	C7H5NO4
Exact Mass	167.022 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-LCSB-LU124753
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T18:28:03.489866
MetadataModified	2025-02-09T14:55:49.820350
MetadataPublished	2020-08-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID3020966	EPA CompTox Dashboard
ZINC000001688307	ZINC
50405310	BindingDB
BOLBOW	CCDC
HMDB0246532	Human Metabolome Database
C18625	KEGG Ligand
CHEMBL101263	ChEMBL
4NB	PDBe
262350	ChEBI
CB4252540	ChemicalBook
3788	Brenda
137306	Brenda
7410	Brenda
9239	Brenda
20032287	NMRShiftDB
MCULE-9990648682	Mcule
SCHEMBL43476	SureChEMBL
6108	PubChem
15219454	PubChem: Thomson Pharma
G83NWR61OW	FDA SRS
PD033171	ProbesDrugs
62-23-7	ACToR
510910	eMolecules
The data in this table is sourced from UniChem at EBI.