Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2
SMILES c1ccc([nH]1)Cc1ccc[nH]1
InChI Key PBTPREHATAFBEN-UHFFFAOYSA-N
Molecular Formula C9H10N2
Exact Mass 146.189 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PBTPREHATAFBEN-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/PBTPREHATAFBEN-UHFFFAOYSA-N/CHMO0000470
Version
Author Stefan Marschner
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-08-15
Related Molecule
  • 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL79201 SureChEMBL
    140814 PubChem
    21211-65-4 ACToR
    15194660 PubChem: Thomson Pharma
    550539 eMolecules
    ZINC000002519489 ZINC
    20898 Brenda
    36319 ChEBI
    MCULE-2564387920 Mcule
    DTXSID40175443 EPA CompTox Dashboard
    MINGEX CCDC
    J817.249H Nikkaji
    CB41456420 ChemicalBook
    The data in this table is sourced from UniChem at EBI.