2-[4-(1-Adamantyl)phenyl]acetonitrile

SpectraBase Compound ID	DpE6rtguO7a
InChI	InChI=1S/C18H21N/c19-6-5-13-1-3-17(4-2-13)18-10-14-7-15(11-18)9-16(8-14)12-18/h1-4,14-16H,5,7-12H2
InChIKey	HKOVCJFEAGVFPT-UHFFFAOYSA-N Google Search
Mol Weight	251.37 g/mol
Molecular Formula	C18H21N
Exact Mass	251.1674 g/mol

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SpectraBase Spectrum ID	HV2yAVoueA
Name	2-[4-(1-Adamantyl)phenyl]acetonitrile
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	251.167399680 u
Formula	C18H21N
InChI	InChI=1S/C18H21N/c19-6-5-13-1-3-17(4-2-13)18-10-14-7-15(11-18)9-16(8-14)12-18/h1-4,14-16H,5,7-12H2
InChIKey	HKOVCJFEAGVFPT-UHFFFAOYSA-N
Molecular Weight	251.373 g/mol
SMILES	C12(C=3C=CC(=CC3)CC#N)CC3CC(C1)CC(C2)C3
Spectrum/Structure Validation Score (Vapor Phase IR)	0.826788