mass spectrometry (MS)

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Chemotion - Repository

The Chemotion - Repository covers research data assigned to molecules, their properties and characterization, as well as reactions and experimental investigations. It is hosted...

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Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image

InChI	InChI=1S/C18H12IN/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-12H
SMILES	Ic1ccc(cc1)n1c2ccccc2c2c1cccc2
InChI Key	CWZDMKAGSIDFBR-UHFFFAOYSA-N
Exact Mass	369.199 g/mol

Data and Resources

mass spectrometry (MS)HTML

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Metadata Information

Field	Value
DOI	10.14272/CWZDMKAGSIDFBR-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/CWZDMKAGSIDFBR-UHFFFAOYSA-N/CHMO0000470
Version
Author	Laura Holzhauer
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-10-22
Related Molecule

Field	Value
Measurement Technique	CHMO:0000470
Measurement Variables

Data-Source Molecule ID	Data-Source
10832858	PubChem
36788533	eMolecules
15874180	PubChem: Thomson Pharma
SCHEMBL536571	SureChEMBL
LIZMEQ	CCDC
J2.104.309E	Nikkaji
DTXSID40445557	EPA CompTox Dashboard
CB22457857	ChemicalBook
ZINC000087489330	ZINC
The data in this table is sourced from UniChem at EBI.