Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)
SMILES O=CNc1cc(ccc1OC)[N+](=O)[O-]
InChI Key WMFURCICLSTGEJ-UHFFFAOYSA-N
Molecular Formula C8H8N2O4
Exact Mass 196.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WMFURCICLSTGEJ-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/WMFURCICLSTGEJ-UHFFFAOYSA-N/CHMO0000498
Version
Author Lena J. Daumann
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T07:52:07.264154
MetadataModified 2024-09-07T23:41:54.206543
MetadataPublished 2022-11-02
Field Value
Measurement Technique high-resolution mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
264510 PubChem
MCULE-3773326443 Mcule
DTXSID50295101 EPA CompTox Dashboard
ZINC000001657063 ZINC
1122016 eMolecules
SCHEMBL5226315 SureChEMBL
The data in this table is sourced from UniChem at EBI.