Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H13NO/c1-2-9(1)8-14-11-4-3-10-5-6-13-12(10)7-11/h3-7,9,13H,1-2,8H2
SMILES	c1cc2c([nH]1)cc(cc2)OCC1CC1
InChI Key	KWWQWJXYRBIHSZ-UHFFFAOYSA-N
Molecular Formula	C12H13NO
Exact Mass	187.238 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KWWQWJXYRBIHSZ-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/KWWQWJXYRBIHSZ-UHFFFAOYSA-N/CHMO0000470
Version
Author	Niklas Krappel
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:17:52.967018
MetadataModified	2024-09-08T01:17:52.967023
MetadataPublished	2023-07-31

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL19510727	SureChEMBL
132051809	PubChem
The data in this table is sourced from UniChem at EBI.