Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C18H16/c1-2-17-13-16-8-7-14-3-5-15(6-4-14)9-11-18(17)12-10-16/h1,3-6,10,12-13H,7-9,11H2
SMILES	C#Cc1cc2CCc3ccc(CCc1cc2)cc3
InChI Key	GCRYBHUTYSZNKJ-UHFFFAOYSA-N
Molecular Formula	C18H16
Exact Mass	232.320 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/GCRYBHUTYSZNKJ-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/GCRYBHUTYSZNKJ-UHFFFAOYSA-N/Mass
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:05:51.458178
MetadataModified	2024-09-07T16:32:54.123792
MetadataPublished	2020-02-11

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
568953	PubChem
CIKBOO	CCDC
SCHEMBL5273760	SureChEMBL
J1.057.312B	Nikkaji
20181617	NMRShiftDB
The data in this table is sourced from UniChem at EBI.