Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C9H9NO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5H,1-2H3
SMILES	COC(=O)c1ccc(cc1OC)[N+](=O)[O-]
InChI Key	TVOXZWILIMTOIT-UHFFFAOYSA-N
Molecular Formula	C9H9NO5
Exact Mass	211.171 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/TVOXZWILIMTOIT-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/TVOXZWILIMTOIT-UHFFFAOYSA-N/Mass
Version
Author	Nicolai Wippert
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T00:43:42.758014
MetadataModified	2024-09-07T14:34:37.136716
MetadataPublished	2018-09-19

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL656472	SureChEMBL
15837792	PubChem: Thomson Pharma
10798535	PubChem
DTXSID60445039	EPA CompTox Dashboard
ZINC000034481666	ZINC
The data in this table is sourced from UniChem at EBI.