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(-)-(1S,3R,4R,6S)-4,7,7-trimethyl-5-oxobicyclo[4.1.0]heptane-3-carbonitrile

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

(-)-(1S,3R,4R,6S)-4,7,7-trimethyl-5-oxobicyclo[4.1.0]heptane-3-carbonitrile
SpectraBase Compound ID 2kkMTwBoXRE
InChI InChI=1S/C11H15NO/c1-6-7(5-12)4-8-9(10(6)13)11(8,2)3/h6-9H,4H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKey JRRIMVCRKBVXBO-BZNPZCIMSA-N
Mol Weight 177.25 g/mol
Molecular Formula C11H15NO
Exact Mass 177.115364 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CtYTf4Nahb2
Name (-)-(1S,3R,4R,6S)-4,7,7-trimethyl-5-oxobicyclo[4.1.0]heptane-3-carbonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 177.115364106 u
Formula C11H15NO
InChI InChI=1S/C11H15NO/c1-6-7(5-12)4-8-9(10(6)13)11(8,2)3/h6-9H,4H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKey JRRIMVCRKBVXBO-BZNPZCIMSA-N
Molecular Weight 177.247 g/mol
SMILES [C@@]12(C(C)(C)[C@@]2(C[C@]([C@](C1=O)(C)[H])(C#N)[H])[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.809676