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Mcpp-m hfb @P1359

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

Mcpp-m hfb @P1359
SpectraBase Compound ID 3NCPIcYmsby
InChI InChI=1S/C12H7ClF7NO3/c1-5(22)21-6-2-3-8(7(13)4-6)24-9(23)10(14,15)11(16,17)12(18,19)20/h2-4H,1H3,(H,21,22)
InChIKey YBXNKOGUUXTJMB-UHFFFAOYSA-N
Mol Weight 381.63 g/mol
Molecular Formula C12H7ClF7NO3
Exact Mass 381.000268 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2sTwRdm2skD
Name Mcpp-m hfb @P1359
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 381.000267927 u
Formula C12H7ClF7NO3
InChI InChI=1S/C12H7ClF7NO3/c1-5(22)21-6-2-3-8(7(13)4-6)24-9(23)10(14,15)11(16,17)12(18,19)20/h2-4H,1H3,(H,21,22)
InChIKey YBXNKOGUUXTJMB-UHFFFAOYSA-N
Molecular Weight 381.634 g/mol
SMILES C=1C=C(NC(C)=O)C=C(Cl)C1OC(C(C(F)(F)C(F)(F)F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.967129