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

• 1H--1H correlation spectroscopy (1H-1H COSY)HTML
  Explore

  • More information
  • Go to resource

• 1h1h-correlation-sp...

Metadata Information

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