Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C8H9NO/c1-9-8-4-2-7(6-10)3-5-8/h2-6,9H,1H3
SMILES	CNc1ccc(cc1)C=O
InChI Key	ZRKUQAXOMUSPEH-UHFFFAOYSA-N
Molecular Formula	C8H9NO
Exact Mass	135.163 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/ZRKUQAXOMUSPEH-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source	https://www.chemotion-repository.net/inchikey/ZRKUQAXOMUSPEH-UHFFFAOYSA-N/CHMO0000470.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:28:07.349739
MetadataModified	2024-09-07T17:01:03.466194
MetadataPublished	2020-02-28

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
16044194	PubChem: Thomson Pharma
SCHEMBL243999	SureChEMBL
10986282	PubChem
J79.649B	Nikkaji
DTXSID50450733	EPA CompTox Dashboard
ZINC000013346686	ZINC
138022	Brenda
The data in this table is sourced from UniChem at EBI.