Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
SMILES BrCC(=O)c1ccc(cc1)C
InChI Key KRVGXFREOJHJAX-UHFFFAOYSA-N
Molecular Formula C9H9BrO
Exact Mass 213.071 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KRVGXFREOJHJAX-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/KRVGXFREOJHJAX-UHFFFAOYSA-N/CHMO0000470
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:36:50.711191
MetadataModified 2024-09-08T04:36:50.711196
MetadataPublished 2024-08-30
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL142824 ChEMBL
484138 eMolecules
CB1116041 ChemicalBook
619-41-0 ACToR
PD136235 ProbesDrugs
15141126 PubChem: Thomson Pharma
SCHEMBL227355 SureChEMBL
69272 PubChem
MCULE-6519586518 Mcule
10024877 NMRShiftDB
MolPort-000-144-145 MolPort
J95.050E Nikkaji
7878 BindingDB
DTXSID40210929 EPA CompTox Dashboard
ZINC000000159088 ZINC
The data in this table is sourced from UniChem at EBI.