Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
SMILES O=C1N(Cc2ccccc2)C(=O)c2c1cccc2
InChI Key WITXFYCLPDFRNM-UHFFFAOYSA-N
Molecular Formula C15H11NO2
Exact Mass 237.253 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WITXFYCLPDFRNM-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/WITXFYCLPDFRNM-UHFFFAOYSA-N/CHMO0000470
Version
Author Isabelle Wessely
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:44:43.388102
MetadataModified 2024-09-07T17:23:49.753143
MetadataPublished 2020-03-22
Related Molecule
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-6634249322 Mcule
3G2A77460J FDA SRS
SCHEMBL326305 SureChEMBL
75059 PubChem
14847355 PubChem: Thomson Pharma
2142-01-0 ACToR
505088 eMolecules
C14263 KEGG Ligand
CHEMBL416887 ChEMBL
20200024 NMRShiftDB
CB1272626 ChemicalBook
34866 ChEBI
DTXSID4036647 EPA CompTox Dashboard
50088671 BindingDB
J149.454F Nikkaji
FOLBUE CCDC
ZINC000000096893 ZINC
The data in this table is sourced from UniChem at EBI.