Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C13H8BrFN2/c14-10-3-6-13-16-12(8-17(13)7-10)9-1-4-11(15)5-2-9/h1-8H
SMILES Fc1ccc(cc1)c1cn2c(n1)ccc(c2)Br
InChI Key NKIQEILZYPFNFA-UHFFFAOYSA-N
Molecular Formula C13H8BrFN2
Exact Mass 291.118 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NKIQEILZYPFNFA-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/NKIQEILZYPFNFA-UHFFFAOYSA-N/CHMO0000470
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T00:34:21.992273
MetadataModified 2024-09-08T00:34:21.992278
MetadataPublished 2023-03-03
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000000938935 ZINC
DTXSID70360805 EPA CompTox Dashboard
MCULE-7426915743 Mcule
J1.723.343B Nikkaji
SCHEMBL1691526 SureChEMBL
16474556 PubChem: Thomson Pharma
1180475 PubChem
5646449 eMolecules
The data in this table is sourced from UniChem at EBI.