Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C10H10O3/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3
SMILES CCOC(=O)c1ccc(cc1)C=O
InChI Key BHYVHYPBRYOMGC-UHFFFAOYSA-N
Molecular Formula C10H10O3
Exact Mass 178.185 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BHYVHYPBRYOMGC-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source https://www.chemotion-repository.net/inchikey/BHYVHYPBRYOMGC-UHFFFAOYSA-N/CHMO0000470.1
Version
Author Stefan Marschner
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-08-15
Related Molecule
  • ethyl 4-formylbenzoate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    6287-86-1 ACToR
    SCHEMBL528212 SureChEMBL
    80498 PubChem
    16902545 PubChem: Thomson Pharma
    36805652 eMolecules
    DTXSID20212042 EPA CompTox Dashboard
    J206.850H Nikkaji
    ZINC000001718709 ZINC
    CB6925039 ChemicalBook
    The data in this table is sourced from UniChem at EBI.