Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3
SMILES	CCCCC#Cc1ccccc1N
InChI Key	CSNXIDADBPPXAP-UHFFFAOYSA-N
Molecular Formula	C12H15N
Exact Mass	173.254 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CSNXIDADBPPXAP-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source	https://www.chemotion-repository.net/inchikey/CSNXIDADBPPXAP-UHFFFAOYSA-N/CHMO0000470.1
Version
Author	Helena Šimek
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T07:14:56.858590
MetadataModified	2024-09-07T22:52:45.678939
MetadataPublished	2022-09-15

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
10797310	PubChem
J696.235A	Nikkaji
ZINC000034479376	ZINC
15836432	PubChem: Thomson Pharma
SCHEMBL7833889	SureChEMBL
The data in this table is sourced from UniChem at EBI.