Dataset

electron ionisation mass spectrometry (EI-MS)

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

Chemical Info

molecular Image
InChI InChI=1S/C12H15NO3/c1-4-16-12(15)11(14)13-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3,(H,13,14)
SMILES CCOC(=O)C(=O)Nc1c(C)cccc1C
InChI Key XKILREZHHLCALS-UHFFFAOYSA-N
Molecular Formula C12H15NO3
Exact Mass 221.252 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XKILREZHHLCALS-UHFFFAOYSA-N/Mass/EI.1
License URL
Source https://www.chemotion-repository.net/inchikey/XKILREZHHLCALS-UHFFFAOYSA-N/Mass/EI.1
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:20:29.794584
MetadataModified 2024-09-07T14:14:38.082066
MetadataPublished 2016-11-17
Field Value
Measurement Technique electron ionisation mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
761469 eMolecules
ZINC000001624488 ZINC
SCHEMBL13779378 SureChEMBL
CHEMBL1974172 ChEMBL
366750 PubChem
MCULE-2453409233 Mcule
VUGBOR CCDC
The data in this table is sourced from UniChem at EBI.