Dataset

electron ionisation mass spectrometry (EI-MS)

dataset for electron ionisation mass spectrometry (EI-MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H5BrO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H
SMILES Brc1ccc2c(c1)ccc(=O)o2
InChI Key XXRJDOQENVGLJT-UHFFFAOYSA-N
Molecular Formula C9H5BrO2
Exact Mass 225.039 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XXRJDOQENVGLJT-UHFFFAOYSA-N/Mass/EI.1
License URL
Source https://www.chemotion-repository.net/inchikey/XXRJDOQENVGLJT-UHFFFAOYSA-N/Mass/EI.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T21:18:30.539968
MetadataModified 2024-09-07T13:42:47.123344
MetadataPublished 2014-08-12
Field Value
Measurement Technique electron ionisation mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1650558 ChEMBL
36751116 eMolecules
ZINC000001728863 ZINC
CB01484311 ChemicalBook
DTXSID20301844 EPA CompTox Dashboard
287181 PubChem
19063-55-9 ACToR
SCHEMBL875198 SureChEMBL
16301263 PubChem: Thomson Pharma
J394.272D Nikkaji
JISWIR CCDC
The data in this table is sourced from UniChem at EBI.