Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12)
SMILES O=Cc1ccccc1NC(=O)C
InChI Key OWMJAQBUFVTERI-UHFFFAOYSA-N
Molecular Formula C9H9NO2
Exact Mass 163.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OWMJAQBUFVTERI-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/OWMJAQBUFVTERI-UHFFFAOYSA-N/CHMO0000470
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T00:47:19.631146
MetadataModified 2024-09-08T00:47:19.631153
MetadataPublished 2023-03-14
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6254062 eMolecules
CB41456925 ChemicalBook
DTXSID40315983 EPA CompTox Dashboard
ZINC000001869958 ZINC
16238479 PubChem: Thomson Pharma
SCHEMBL553680 SureChEMBL
13493-47-5 ACToR
326664 PubChem
GACVEP CCDC
J81.628K Nikkaji
The data in this table is sourced from UniChem at EBI.