Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H12BrNO/c1-6-4-9(11)5-7(2)10(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)
SMILES CC(=O)Nc1c(C)cc(cc1C)Br
InChI Key YDYWLULGRRSFLV-UHFFFAOYSA-N
Molecular Formula C10H12BrNO
Exact Mass 242.112 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YDYWLULGRRSFLV-UHFFFAOYSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/YDYWLULGRRSFLV-UHFFFAOYSA-N/Mass
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:43:15.667109
MetadataModified 2024-09-07T14:33:59.898542
MetadataPublished 2018-09-10
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
551139 eMolecules
SCHEMBL1601877 SureChEMBL
880635 PubChem
ZINC000000451086 ZINC
DTXSID10358201 EPA CompTox Dashboard
MCULE-1411359082 Mcule
J1.596.380H Nikkaji
MolPort-002-086-431 MolPort
The data in this table is sourced from UniChem at EBI.