Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H16NO/c1-11(2)9-7-5-6-8-10(9)12(3,4)13(11)14/h5-8H,1-4H3
SMILES	[O]N1C(C)(C)c2c(C1(C)C)cccc2
InChI Key	XWTBMUIROLHFGV-UHFFFAOYSA-N
Molecular Formula	C12H16NO
Exact Mass	190.262 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XWTBMUIROLHFGV-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/XWTBMUIROLHFGV-UHFFFAOYSA-N/CHMO0000470
Version
Author	Isabelle Wessely
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:53:27.844371
MetadataModified	2024-09-07T17:35:25.114281
MetadataPublished	2020-04-10

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J211.353H	Nikkaji
CHEMBL3735020	ChEMBL
DIXREH	CCDC
SCHEMBL676795	SureChEMBL
16045290	PubChem: Thomson Pharma
10987067	PubChem
ZINC000114369869	ZINC
The data in this table is sourced from UniChem at EBI.