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Benzeneacetic acid, 4-nitro-, 2-methyloct-5-yn-4-yl ester
SpectraBase Compound ID 5yFH2cgEncf
InChI InChI=1S/C17H21NO4/c1-4-5-6-16(11-13(2)3)22-17(19)12-14-7-9-15(10-8-14)18(20)21/h7-10,13,16H,4,11-12H2,1-3H3
InChIKey ASAYLLCDIXXUSW-UHFFFAOYSA-N
Mol Weight 303.36 g/mol
Molecular Formula C17H21NO4
Exact Mass 303.147058 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BKVmL3MWCz2
Name Benzeneacetic acid, 4-nitro-, 2-methyloct-5-yn-4-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 303.147058156 u
Formula C17H21NO4
InChI InChI=1S/C17H21NO4/c1-4-5-6-16(11-13(2)3)22-17(19)12-14-7-9-15(10-8-14)18(20)21/h7-10,13,16H,4,11-12H2,1-3H3
InChIKey ASAYLLCDIXXUSW-UHFFFAOYSA-N
SMILES C(OC(C#CCC)CC(C)C)(CC=1C=CC(=CC1)N(=O)=O)=O