Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C17H18N2S/c1-3-19(4-2)14-11-9-13(10-12-14)17-18-15-7-5-6-8-16(15)20-17/h5-12H,3-4H2,1-2H3
SMILES	CCN(c1ccc(cc1)c1nc2c(s1)cccc2)CC
InChI Key	ADRCREMWPUFGDU-UHFFFAOYSA-N
Molecular Formula	C17H18N2S
Exact Mass	282.403 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ADRCREMWPUFGDU-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source	https://www.chemotion-repository.net/inchikey/ADRCREMWPUFGDU-UHFFFAOYSA-N/CHMO0000470.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:52:53.280590
MetadataModified	2024-09-07T16:15:02.946115
MetadataPublished	2019-12-18

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000001665335	ZINC
DTXSID10144560	EPA CompTox Dashboard
MCULE-1898716428	Mcule
J902.431J	Nikkaji
DUNHAY	CCDC
10205-57-9	ACToR
SCHEMBL62294	SureChEMBL
193450	PubChem
The data in this table is sourced from UniChem at EBI.