Dataset

electron ionisation mass spectrometry (EI-MS)

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

Chemical Info

molecular Image
InChI InChI=1S/C12H10O4/c1-15-9-5-6-10(16-2)12-8(14)4-3-7(13)11(9)12/h3-6H,1-2H3
SMILES COc1ccc(c2c1C(=O)C=CC2=O)OC
InChI Key HXULXWJWZVUESP-UHFFFAOYSA-N
Molecular Formula C12H10O4
Exact Mass 218.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HXULXWJWZVUESP-UHFFFAOYSA-N/Mass/EI.1
License URL
Source https://www.chemotion-repository.net/inchikey/HXULXWJWZVUESP-UHFFFAOYSA-N/Mass/EI.1
Version
Author Tim Wezeman
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T21:21:25.528372
MetadataModified 2024-09-07T13:47:36.056797
MetadataPublished 2014-08-21
Field Value
Measurement Technique electron ionisation mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
334361 PubChem
SCHEMBL358094 SureChEMBL
15013-16-8 ACToR
15439267 PubChem: Thomson Pharma
CHEMBL5092543 ChEMBL
20122461 NMRShiftDB
J122.307K Nikkaji
DTXSID60319069 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.