Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Info

InChI	InChI=1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H
SMILES	C#Cc1ccc(cc1)C#N
InChI Key	LAGNMUUUMQJXBF-UHFFFAOYSA-N
Exact Mass	127.143 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LAGNMUUUMQJXBF-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/LAGNMUUUMQJXBF-UHFFFAOYSA-N/CHMO0001146
Version
Author	Laura Holzhauer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:04:35.713384
MetadataModified	2024-09-23T09:20:28.783871
MetadataPublished	2023-12-10

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : LSH-CCP-1272 date : 20231208 starting time : 12.52 h instrument : spect label : CCP-1204 id : 138442 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CB7498992	ChemicalBook
488316	eMolecules
15785728	PubChem: Thomson Pharma
SCHEMBL853731	SureChEMBL
DTXSID20404122	EPA CompTox Dashboard
J839.559D	Nikkaji
ZINC000002541504	ZINC
20246915	NMRShiftDB
IQUHUY	CCDC
4547245	PubChem
The data in this table is sourced from UniChem at EBI.