Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3
SMILES COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)Br
InChI Key XXCDCFFPMMCPEE-UHFFFAOYSA-N
Molecular Formula C20H18BrNO2
Exact Mass 384.266 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XXCDCFFPMMCPEE-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/XXCDCFFPMMCPEE-UHFFFAOYSA-N/CHMO0000470
Version
Author Steffen Otterbach
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:52:58.718367
MetadataModified 2024-09-08T01:52:58.718372
MetadataPublished 2023-11-13
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL578301 SureChEMBL
15625409 PubChem: Thomson Pharma
J2.112.797C Nikkaji
CB32550526 ChemicalBook
ZINC000039060870 ZINC
10596161 PubChem
The data in this table is sourced from UniChem at EBI.