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1-(6-Bromo-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SpectraBase Compound ID Jxc96qKCtbX
InChI InChI=1S/C18H18BrNO4/c1-21-14-5-10-3-4-20-18(11(10)6-15(14)22-2)12-7-16-17(8-13(12)19)24-9-23-16/h5-8,18,20H,3-4,9H2,1-2H3
InChIKey HDRTXNLQXSWLOT-UHFFFAOYSA-N
Mol Weight 392.25 g/mol
Molecular Formula C18H18BrNO4
Exact Mass 391.041921 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 81G6kdeV8H2
Name 1-(6-Bromo-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 391.041921060 u
Formula C18H18BrNO4
InChI InChI=1S/C18H18BrNO4/c1-21-14-5-10-3-4-20-18(11(10)6-15(14)22-2)12-7-16-17(8-13(12)19)24-9-23-16/h5-8,18,20H,3-4,9H2,1-2H3
InChIKey HDRTXNLQXSWLOT-UHFFFAOYSA-N
Molecular Weight 392.249 g/mol
SMILES C=1(C2C=3C=C(OC)C(=CC3CCN2)OC)C(=CC2=C(C1)OCO2)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.909376