Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
SMILES	Cc1c(C=O)nc[nH]1
InChI Key	KMWCSNCNHSEXIF-UHFFFAOYSA-N
Exact Mass	110.114 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KMWCSNCNHSEXIF-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/KMWCSNCNHSEXIF-UHFFFAOYSA-N/CHMO0000595
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:48:43.257920
MetadataModified	2024-09-23T09:25:00.589348
MetadataPublished	2024-05-27

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3696-conc Date : 20240131 Start time : 7.32 h Instrument : spect Label : JAL-1 ID : 111197 Solvent : DMSO

Data-Source Molecule ID	Data-Source
2795887	PubChem
CB5342679	ChemicalBook
DTXSID90383814	EPA CompTox Dashboard
ZINC000004807266	ZINC
68282-53-1	ACToR
SCHEMBL632905	SureChEMBL
16373416	PubChem: Thomson Pharma
16105140	PubChem: Thomson Pharma
503963	eMolecules
J913.373I	Nikkaji
MolPort-000-005-057	MolPort
MolPort-000-146-029	MolPort
The data in this table is sourced from UniChem at EBI.