Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
SMILES CCOC(=O)c1ccc(c(c1)N)Br
InChI Key PPVXNRMIVXWQKP-UHFFFAOYSA-N
Molecular Formula C9H10BrNO2
Exact Mass 244.085 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000470
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • ethyl 3-amino-4-bromobenzoate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL9119581 SureChEMBL
    19919763 PubChem
    ZINC000041086415 ZINC
    The data in this table is sourced from UniChem at EBI.