Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Info

InChI	InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
SMILES	CC(=O)c1ccccn1
InChI Key	AJKVQEKCUACUMD-UHFFFAOYSA-N
Exact Mass	121.137 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001150
License URL
Source	https://www.chemotion-repository.net/inchikey/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001150
Version
Author	Sylvia Vanderheiden-Schroen
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:13:33.639624
MetadataModified	2024-09-23T09:21:42.200700
MetadataPublished	2024-01-12

Field	Value
Measurement Technique	1H–1H correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : SVS-CCP-481 date : 20231212 starting time : 3.11 h instrument : spect label : CCP-464 id : 137700 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
14286	PubChem
193619	ChEBI
629O10UI3L	FDA SRS
15170597	PubChem: Thomson Pharma
1122-62-9	ACToR
SCHEMBL55127	SureChEMBL
30440-88-1	ACToR
MCULE-7714885820	Mcule
20035480	NMRShiftDB
HMDB0035281	Human Metabolome Database
17310	Brenda
CB7131206	ChemicalBook
474811	eMolecules
50026891	BindingDB
UKUMUK	CCDC
J71.242F	Nikkaji
DTXSID7024409	EPA CompTox Dashboard
ZINC000001655483	ZINC
CHEMBL11945	ChEMBL
The data in this table is sourced from UniChem at EBI.