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/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2
SMILES NN=C(c1ccccc1)c1ccccc1
InChI Key QYCSNMDOZNUZIT-UHFFFAOYSA-N
Exact Mass 196.248 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QYCSNMDOZNUZIT-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QYCSNMDOZNUZIT-UHFFFAOYSA-N/CHMO0000593
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:47:44.971747
MetadataModified 2024-09-23T09:24:54.753795
MetadataPublished 2024-05-21
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg30

number of scans : 16 scans

title : Mar14-2024

date : 20240314

starting time : 9.39 h

instrument : Avance NEO

label : KT-570

id : 287304

Solvent : CD3CN

Data-Source Molecule ID Data-Source
J1.834A Nikkaji
ZINC000000270781 ZINC
DTXSID6063806 EPA CompTox Dashboard
ICOFAJ CCDC
CHEMBL1881268 ChEMBL
480159 eMolecules
MCULE-4131077826 Mcule
20208249 NMRShiftDB
79304 PubChem
SCHEMBL1141828 SureChEMBL
15364743 PubChem: Thomson Pharma
5350-57-2 ACToR
S2WWI81YAL FDA SRS
CB0344340 ChemicalBook
The data in this table is sourced from UniChem at EBI.