Dataset

high-resolution mass spectrometry (HRMS)

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

Chemical Info

molecular Image
InChI InChI=1S/C6H8O3/c1-5(7)3-4-6(8)9-2/h3-4H,1-2H3/b4-3+
SMILES COC(=O)/C=C/C(=O)C
InChI Key GLVNZYODMKSEPS-ONEGZZNKSA-N
Molecular Formula C6H8O3
Exact Mass 128.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GLVNZYODMKSEPS-ONEGZZNKSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/GLVNZYODMKSEPS-ONEGZZNKSA-N/CHMO0000498
Version
Author Lena J. Daumann
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T07:53:14.160696
MetadataModified 2024-09-07T23:43:22.746880
MetadataPublished 2022-11-02
Field Value
Measurement Technique high-resolution mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
16019750 PubChem: Thomson Pharma
25690903 eMolecules
J144.570G Nikkaji
ZINC000002522780 ZINC
CHEMBL4565546 ChEMBL
J207.895C Nikkaji
5363720 PubChem
SCHEMBL1413207 SureChEMBL
20200190 NMRShiftDB
The data in this table is sourced from UniChem at EBI.