Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
SMILES CCOC(=O)c1ccc(cc1)C(=O)OCC
InChI Key ONIHPYYWNBVMID-UHFFFAOYSA-N
Molecular Formula C12H14O4
Exact Mass 222.237 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ONIHPYYWNBVMID-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/ONIHPYYWNBVMID-UHFFFAOYSA-N/CHMO0000498
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T03:21:07.198935
MetadataModified 2024-09-07T18:12:57.670181
MetadataPublished 2020-06-15
Field Value
Measurement Technique high-resolution mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
12483 PubChem
ZINC000001695304 ZINC
N97X85L3CD FDA SRS
DTXSID8060909 EPA CompTox Dashboard
J38.974I Nikkaji
DETEPH CCDC
150079 Brenda
CB7746112 ChemicalBook
SCHEMBL87450 SureChEMBL
14773596 PubChem: Thomson Pharma
718038 eMolecules
221949 Brenda
636-09-9 ACToR
The data in this table is sourced from UniChem at EBI.