Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C13H10N2/c1-2-6-11(7-3-1)12-10-15-9-5-4-8-13(15)14-12/h1-10H
SMILES c1ccc(cc1)c1nc2n(c1)cccc2
InChI Key KDHWCFCNNGUJCP-UHFFFAOYSA-N
Molecular Formula C13H10N2
Exact Mass 194.232 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KDHWCFCNNGUJCP-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/KDHWCFCNNGUJCP-UHFFFAOYSA-N/CHMO0000470
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T08:33:57.788349
MetadataModified 2024-09-08T00:33:27.768044
MetadataPublished 2023-03-03
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL966793 SureChEMBL
201136 PubChem
MCULE-7257813204 Mcule
4105-21-9 ACToR
16496475 PubChem: Thomson Pharma
705051 eMolecules
HMDB0245292 Human Metabolome Database
CB8739319 ChemicalBook
J238.872C Nikkaji
NAGGEH CCDC
50269841 BindingDB
DTXSID10276799 EPA CompTox Dashboard
ZINC000000122018 ZINC
CHEMBL1720835 ChEMBL
The data in this table is sourced from UniChem at EBI.