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2C-B-m 2ac P1177

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

2C-B-m 2ac P1177
SpectraBase Compound ID KBLd2WrpdOR
InChI InChI=1S/C13H13BrO6/c1-7(15)19-6-11(17)9-4-13(18-3)10(14)5-12(9)20-8(2)16/h4-5H,6H2,1-3H3
InChIKey CDLGNHLFJMVTDY-UHFFFAOYSA-N
Mol Weight 345.15 g/mol
Molecular Formula C13H13BrO6
Exact Mass 343.989551 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4smRJPRjjBG
Name 2C-B-m 2ac P1177
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 343.989551133 u
Formula C13H13BrO6
InChI InChI=1S/C13H13BrO6/c1-7(15)19-6-11(17)9-4-13(18-3)10(14)5-12(9)20-8(2)16/h4-5H,6H2,1-3H3
InChIKey CDLGNHLFJMVTDY-UHFFFAOYSA-N
Molecular Weight 345.145 g/mol
SMILES C=1(C=C(C(COC(C)=O)=O)C(=CC1Br)OC(C)=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.895782