Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C13H9BrN2/c14-11-6-7-13-15-12(9-16(13)8-11)10-4-2-1-3-5-10/h1-9H
SMILES	Brc1ccc2n(c1)cc(n2)c1ccccc1
InChI Key	JECUQJPFGTUNCJ-UHFFFAOYSA-N
Molecular Formula	C13H9BrN2
Exact Mass	273.128 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JECUQJPFGTUNCJ-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/JECUQJPFGTUNCJ-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T08:34:15.849712
MetadataModified	2024-09-08T00:33:43.203582
MetadataPublished	2023-03-03

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000000134520	ZINC
J3.139.199G	Nikkaji
CB6680378	ChemicalBook
TIDVIN	CCDC
DTXSID70347595	EPA CompTox Dashboard
6911758	eMolecules
SCHEMBL970456	SureChEMBL
74377118	PubChem: Thomson Pharma
MCULE-1484297314	Mcule
623430	PubChem
The data in this table is sourced from UniChem at EBI.