Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C8H4N8/c1-2-4-6-5(3-1)15-7(9-11-13-15)8-10-12-14-16(6)8/h1-4H
SMILES	c1ccc2c(c1)n1nnnc1c1n2nnn1
InChI Key	CXZSDEGQLBZWEC-UHFFFAOYSA-N
Molecular Formula	C8H4N8
Exact Mass	212.171 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CXZSDEGQLBZWEC-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/CXZSDEGQLBZWEC-UHFFFAOYSA-N/CHMO0000470
Version
Author	Laura Holzhauer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:11:31.693155
MetadataModified	2024-09-07T21:52:16.491197
MetadataPublished	2022-02-11

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
370487	PubChem
MCULE-3390841309	Mcule
POWBOS	CCDC
J906.340D	Nikkaji
ZINC000000096706	ZINC
767714	eMolecules
15562794	PubChem: Thomson Pharma
SCHEMBL11326239	SureChEMBL
CHEMBL2006148	ChEMBL
The data in this table is sourced from UniChem at EBI.