Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H11NO/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12/h2-9H,1H3
SMILES	COc1ccc(cc1)c1ccccn1
InChI Key	QUMXRZNAUFKBAS-UHFFFAOYSA-N
Molecular Formula	C12H11NO
Exact Mass	185.222 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QUMXRZNAUFKBAS-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/QUMXRZNAUFKBAS-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:14:09.201316
MetadataModified	2024-09-08T02:14:09.201320
MetadataPublished	2024-01-19

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL913393	SureChEMBL
CHEMBL2220852	ChEMBL
813530	eMolecules
16325075	PubChem: Thomson Pharma
ZINC000000399937	ZINC
CB3485804	ChemicalBook
J796.113H	Nikkaji
MCULE-2328553499	Mcule
220239	PubChem
The data in this table is sourced from UniChem at EBI.