Dataset

electron ionisation mass spectrometry (EI-MS)

Chemical Info

InChI	InChI=1S/C18H18N2O6/c21-17(26-16-10-8-15(9-11-16)20(23)24)7-4-12-19-18(22)25-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,22)
SMILES	O=C(Oc1ccc(cc1)[N+](=O)[O-])CCCNC(=O)OCc1ccccc1
InChI Key	KRQFWXDSIWPJRF-UHFFFAOYSA-N
Molecular Formula	C18H18N2O6
Exact Mass	358.345 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KRQFWXDSIWPJRF-UHFFFAOYSA-N/Mass/EI
License URL
Source	https://www.chemotion-repository.net/inchikey/KRQFWXDSIWPJRF-UHFFFAOYSA-N/Mass/EI
Version
Author	Carmen Cardenal
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T23:37:41.598291
MetadataModified	2024-09-07T12:52:50.763536
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	electron ionisation mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
28493-86-9	ACToR
ZINC000001709614	ZINC
DTXSID80297996	EPA CompTox Dashboard
SCHEMBL11415434	SureChEMBL
274166	PubChem
The data in this table is sourced from UniChem at EBI.