Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H12BrNO/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H,12,13)
SMILES CC(NC(=O)c1ccc(cc1)Br)C
InChI Key PWXNCWKINUCUPV-UHFFFAOYSA-N
Molecular Formula C10H12BrNO
Exact Mass 242.112 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PWXNCWKINUCUPV-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/PWXNCWKINUCUPV-UHFFFAOYSA-N/CHMO0000470
Version
Author Laura Köring
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:51:56.147375
MetadataModified 2024-09-07T16:13:44.660461
MetadataPublished 2019-11-19
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3658621 PubChem
16497553 PubChem: Thomson Pharma
SCHEMBL13062204 SureChEMBL
5371229 eMolecules
DTXSID70394746 EPA CompTox Dashboard
MCULE-2100072602 Mcule
ZINC000003165223 ZINC
MolPort-001-758-795 MolPort
J1.517.300I Nikkaji
The data in this table is sourced from UniChem at EBI.