Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C6H7ClN2/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3,(H2,8,9)
SMILES	Cc1cnc(c(c1)Cl)N
InChI Key	COTHZSSUQJRBQH-UHFFFAOYSA-N
Exact Mass	142.586 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/COTHZSSUQJRBQH-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/COTHZSSUQJRBQH-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:05:22.522115
MetadataModified	2024-09-23T09:20:30.313206
MetadataPublished	2023-12-13

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP-2552 Date : 20231212 Start time : 15.49 h Instrument : spect Label : CCP-2402 ID : 190109 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : SG-CCP-2552 Date : 20231212 Start time : 21.55 h Instrument : spect Label : CCP-2402 ID : 190109 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
1839331	eMolecules
12251011	PubChem
SCHEMBL118541	SureChEMBL
J865.821H	Nikkaji
DTXSID40482442	EPA CompTox Dashboard
ZINC000026466278	ZINC
CB3247176	ChemicalBook
The data in this table is sourced from UniChem at EBI.