Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)

Chemical Information

molecular Image
InChI InChI=1S/C22H16N6O4/c23-27-25-11-17-10-20(14-3-7-16(8-4-14)22(31)32)18(12-26-28-24)9-19(17)13-1-5-15(6-2-13)21(29)30/h1-10H,11-12H2,(H,29,30)(H,31,32)
SMILES OC(=O)c1ccc(cc1)c1cc(CN=[N+]=[N-])c(cc1CN=[N+]=[N-])c1ccc(cc1)C(=O)O
InChI Key VYPZGHXEPUXQIY-UHFFFAOYSA-N
Molecular Formula C22H16N6O4
Exact Mass 428.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VYPZGHXEPUXQIY-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/VYPZGHXEPUXQIY-UHFFFAOYSA-N/CHMO0000498
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-08-07
Related Molecule
  • 4-[2,5-bis(azidomethyl)-4-(4-carboxyphenyl)phenyl]benzoic acid
    • Field Value
    Measurement Technique high-resolution mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    101864691 PubChem
    QOHWAN CCDC
    J2.603.411F Nikkaji
    SCHEMBL18624973 SureChEMBL
    The data in this table is sourced from UniChem at EBI.