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2-Methoxy-2-benzoyl-4-oxopentane-1,5-dinitrile

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

2-Methoxy-2-benzoyl-4-oxopentane-1,5-dinitrile
SpectraBase Compound ID 4Ye3WJ6M5eT
InChI InChI=1S/C13H10N2O3/c1-18-13(9-15,7-11(16)8-14)12(17)10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKey DLFSSIRWKYWXIE-UHFFFAOYSA-N
Mol Weight 242.23 g/mol
Molecular Formula C13H10N2O3
Exact Mass 242.069142 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AUBegDmFFcl
Name 2-Methoxy-2-benzoyl-4-oxopentane-1,5-dinitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.069142187 u
Formula C13H10N2O3
InChI InChI=1S/C13H10N2O3/c1-18-13(9-15,7-11(16)8-14)12(17)10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKey DLFSSIRWKYWXIE-UHFFFAOYSA-N
Molecular Weight 242.234 g/mol
SMILES C(C(=O)C=1C=CC=CC1)(C#N)(CC(C#N)=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.940436