Dataset

Benodanil

This MassBank record with Accession MSBNK-Eawag-EQ01120605 contains the MS2 mass spectrum of Benodanil with the InChIkey LJOZMWRYMKECFF-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)
SMILES C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I
InChI Key LJOZMWRYMKECFF-UHFFFAOYSA-N
Molecular Formula C13H10INO
Exact Mass 322.981 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01120605
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:36:20.054916
MetadataModified 2025-02-09T10:06:29.168028
MetadataPublished 2023-04-27
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
JIMNAX CCDC
ZINC000000061524 ZINC
J9.997J Nikkaji
CB9379271 ChemicalBook
DTXSID7041623 EPA CompTox Dashboard
C18907 KEGG Ligand
BOL PDBe
CHEMBL1357627 ChEMBL
27195 PubChem
PD056651 ProbesDrugs
993ANP6B3R FDA SRS
16585621 PubChem: Thomson Pharma
15310-01-7 ACToR
82052 ChEBI
SCHEMBL18736 SureChEMBL
509554 eMolecules
MCULE-6478095492 Mcule
217144 Brenda
The data in this table is sourced from UniChem at EBI.