Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
SMILES N#Cc1ccc(cc1)NC(=O)C
InChI Key UFKRTEWFEYWIHD-UHFFFAOYSA-N
Molecular Formula C9H8N2O
Exact Mass 160.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UFKRTEWFEYWIHD-UHFFFAOYSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/UFKRTEWFEYWIHD-UHFFFAOYSA-N/Mass
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:40:41.325640
MetadataModified 2024-09-07T14:30:13.621999
MetadataPublished 2018-06-25
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
484729 eMolecules
DTXSID20189225 EPA CompTox Dashboard
S0P PDBe
ZINC000000127805 ZINC
CB0715364 ChemicalBook
35704-19-9 ACToR
SCHEMBL1344408 SureChEMBL
16410621 PubChem: Thomson Pharma
MCULE-6501152221 Mcule
37256 PubChem
KOHXAI CCDC
194990 ChEBI
J79.135K Nikkaji
20035831 NMRShiftDB
The data in this table is sourced from UniChem at EBI.