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/C9H6F3N/c1-6-4-7(5-13)2-3-8(6)9(10,11)12/h2-4H,1H3
SMILES N#Cc1ccc(c(c1)C)C(F)(F)F
InChI Key DNVBDMCLGYHTFD-UHFFFAOYSA-N
Molecular Formula C9H6F3N
Exact Mass 185.146 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DNVBDMCLGYHTFD-UHFFFAOYSA-N/NMR/1H/CDCl3/300
License URL
Source https://www.chemotion-repository.net/inchikey/DNVBDMCLGYHTFD-UHFFFAOYSA-N/NMR/1H/CDCl3/300
Version
Author Andreas Hafner
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:01:17.773976
MetadataModified 2024-09-07T13:28:01.670835
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
57468696 PubChem
SCHEMBL171819 SureChEMBL
J3.173.620J Nikkaji
DTXSID10726749 EPA CompTox Dashboard
ZINC000095829842 ZINC
The data in this table is sourced from UniChem at EBI.