Dataset

high-resolution mass spectrometry (HRMS)

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

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
MetadataCreated	2024-09-07T03:30:54.476383
MetadataModified	2024-09-07T18:26:17.192588
MetadataPublished	2020-08-07

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.