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4-Bromobenzylmercaptan, S-trimethylacetyl-

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4-Bromobenzylmercaptan, S-trimethylacetyl-
SpectraBase Compound ID FGSeEVAkHxr
InChI InChI=1S/C12H15BrOS/c1-12(2,3)11(14)15-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChIKey LFZDPPPIKJUUSU-UHFFFAOYSA-N
Mol Weight 287.22 g/mol
Molecular Formula C12H15BrOS
Exact Mass 286.002699 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8SefUeMo0Rl
Name 4-Bromobenzylmercaptan, S-trimethylacetyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 286.002699276 u
Formula C12H15BrOS
InChI InChI=1S/C12H15BrOS/c1-12(2,3)11(14)15-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChIKey LFZDPPPIKJUUSU-UHFFFAOYSA-N
Molecular Weight 287.215 g/mol
SMILES C(SC(C(C)(C)C)=O)C1=CC=C(C=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.88044