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4-Methylsulfonyl-4-benzoyl-butyronitrile

View entire compound with spectra: 2 MS (GC)

4-Methylsulfonyl-4-benzoyl-butyronitrile
SpectraBase Compound ID LRxgdw4ovgg
InChI InChI=1S/C12H13NO3S/c1-17(15,16)11(8-5-9-13)12(14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3
InChIKey XTQKPYSYRQAZEQ-UHFFFAOYSA-N
Mol Weight 251.3 g/mol
Molecular Formula C12H13NO3S
Exact Mass 251.061614 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2eCRzUVeLUM
Name 4-Methylsulfonyl-4-benzoyl-butyronitrile
Alternate Name(s) 4-Methylsulfonyl-5-oxidanylidene-5-phenyl-pentanenitrile 4-Methylsulfonyl-5-oxo-5-phenyl-pentanenitrile 5-keto-4-mesyl-5-phenyl-valeronitrile
CAS Registry Number 22818-11-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H13NO3S
InChI InChI=1S/C12H13NO3S/c1-17(15,16)11(8-5-9-13)12(14)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3
InChIKey XTQKPYSYRQAZEQ-UHFFFAOYSA-N
Molecular Weight 251.300 g/mol
SMILES C(S(=O)(=O)C)(C(=O)c1ccccc1)CCC#N
SPLASH splash10-0a4i-4900000000-5f3b0fe092334ad8d55c
Source of Spectrum UN-0-0-0
Wiley ID 1254366