Dataset

electron ionisation mass spectrometry (EI-MS)

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

Chemical Info

molecular Image
InChI InChI=1S/C14H12O3/c1-16-12-6-8-13(9-7-12)17-14-5-3-2-4-11(14)10-15/h2-10H,1H3
SMILES COc1ccc(cc1)Oc1ccccc1C=O
InChI Key ZPGJUBFCROCTOT-UHFFFAOYSA-N
Molecular Formula C14H12O3
Exact Mass 228.243 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZPGJUBFCROCTOT-UHFFFAOYSA-N/Mass/EI
License URL
Source https://www.chemotion-repository.net/inchikey/ZPGJUBFCROCTOT-UHFFFAOYSA-N/Mass/EI
Version
Author Nicole Jung
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:35:17.979004
MetadataModified 2024-09-07T12:49:19.406334
MetadataPublished 2014-05-27
Field Value
Measurement Technique electron ionisation mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID80377621 EPA CompTox Dashboard
ZINC000000167434 ZINC
CB1496244 ChemicalBook
56496 BindingDB
J2.763.326I Nikkaji
2767673 PubChem
19434-36-7 ACToR
SCHEMBL1200307 SureChEMBL
CHEMBL1319962 ChEMBL
528592 eMolecules
The data in this table is sourced from UniChem at EBI.