Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C9H11NO/c1-2-10-9-5-3-8(7-11)4-6-9/h3-7,10H,2H2,1H3
SMILES	CCNc1ccc(cc1)C=O
InChI Key	QBGRAELMPIMNON-UHFFFAOYSA-N
Molecular Formula	C9H11NO
Exact Mass	149.190 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/QBGRAELMPIMNON-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/QBGRAELMPIMNON-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:31:43.187023
MetadataModified	2024-09-07T17:05:39.510363
MetadataPublished	2020-02-28

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
36008969	eMolecules
SCHEMBL5542224	SureChEMBL
DTXSID20507763	EPA CompTox Dashboard
ZINC000013346695	ZINC
CB91042721	ChemicalBook
12714578	PubChem
The data in this table is sourced from UniChem at EBI.