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Mescaline, N-chlorodifluoroacetyl-

View entire compound with spectra: 1 NMR, and 1 FTIR

Mescaline, N-chlorodifluoroacetyl-
SpectraBase Compound ID 5semwBKmdOM
InChI InChI=1S/C13H16ClF2NO4/c1-19-9-6-8(7-10(20-2)11(9)21-3)4-5-17-12(18)13(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKey HHBLVJNJQPBJJM-UHFFFAOYSA-N
Mol Weight 323.72 g/mol
Molecular Formula C13H16ClF2NO4
Exact Mass 323.073592 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JsyXbOYTWN1
Name Mescaline, N-chlorodifluoroacetyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 323.073592021 u
Formula C13H16ClF2NO4
InChI InChI=1S/C13H16ClF2NO4/c1-19-9-6-8(7-10(20-2)11(9)21-3)4-5-17-12(18)13(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKey HHBLVJNJQPBJJM-UHFFFAOYSA-N
Molecular Weight 323.724 g/mol
SMILES C1(=C(C=C(C=C1OC)CCNC(C(F)(F)Cl)=O)OC)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.832861