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trans-2-Acetyl-3-phenylcyclohepa[c]pyrazoline

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

trans-2-Acetyl-3-phenylcyclohepa[c]pyrazoline
SpectraBase Compound ID AEG1gBQRYvA
InChI InChI=1S/C16H20N2O/c1-12(19)18-16(13-8-4-2-5-9-13)14-10-6-3-7-11-15(14)17-18/h2,4-5,8-9,14,16H,3,6-7,10-11H2,1H3/t14-,16+/m1/s1
InChIKey GSACQSIXYAILHY-ZBFHGGJFSA-N
Mol Weight 256.35 g/mol
Molecular Formula C16H20N2O
Exact Mass 256.157563 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4Dhb9k6v4km
Name Trans-2-acetyl-3-phenylcyclohepa[C]pyrazoline
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 256.157563271 u
Formula C16H20N2O
InChI InChI=1S/C16H20N2O/c1-12(19)18-16(13-8-4-2-5-9-13)14-10-6-3-7-11-15(14)17-18/h2,4-5,8-9,14,16H,3,6-7,10-11H2,1H3/t14-,16+/m1/s1
InChIKey GSACQSIXYAILHY-ZBFHGGJFSA-N
Molecular Weight 256.349 g/mol
SMILES C12=NN([C@]([C@@]1(CCCCC2)[H])(C1=CC=CC=C1)[H])C(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.81627