Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C5H5IN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)
SMILES Ic1cccnc1N
InChI Key UUDNBWSHTUFGDQ-UHFFFAOYSA-N
Exact Mass 220.011 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UUDNBWSHTUFGDQ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/UUDNBWSHTUFGDQ-UHFFFAOYSA-N/CHMO0000593
Version
Author Helena Šimek Tosino
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:24:10.245668
MetadataModified 2024-09-23T09:23:09.213780
MetadataPublished 2024-04-30
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : HMS-CCP-3625-DMSO

date : 20240412

starting time : 14.19 h

instrument : spect

label : CCP-3453

id : 267818

Solvent : DMSO

Data-Source Molecule ID Data-Source
MCULE-8558730203 Mcule
J931.358C Nikkaji
CB4704524 ChemicalBook
DTXSID50376767 EPA CompTox Dashboard
ZINC000019735470 ZINC
728710 eMolecules
29205950 PubChem: Thomson Pharma
104830-06-0 ACToR
SCHEMBL312305 SureChEMBL
2763151 PubChem
The data in this table is sourced from UniChem at EBI.