Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C10H13NO/c1-7-4-8(2)6-10(5-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
SMILES	CC(=O)Nc1cc(C)cc(c1)C
InChI Key	HFAYQHIHIBTMBI-UHFFFAOYSA-N
Molecular Formula	C10H13NO
Exact Mass	163.216 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/HFAYQHIHIBTMBI-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/HFAYQHIHIBTMBI-UHFFFAOYSA-N/Mass
Version
Author	Nicolai Wippert
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T00:40:51.194576
MetadataModified	2024-09-07T14:30:26.150422
MetadataPublished	2018-06-25

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
74903	PubChem
J135.078A	Nikkaji
NIFGIT	CCDC
MCULE-2632514086	Mcule
DTXSID10174488	EPA CompTox Dashboard
137673	Brenda
2050-45-5	ACToR
SCHEMBL849875	SureChEMBL
1060317	eMolecules
ZINC000000409850	ZINC
The data in this table is sourced from UniChem at EBI.