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3-[3-(1,3-Dioxan-2-yl)-4-nitro-1-oxobutl]-1-(phenylsulfonyl)-1H-pyrrole
SpectraBase Compound ID Dn3qvnFxCxf
InChI InChI=1S/C18H20N2O7S/c21-17(11-15(13-20(22)23)18-26-9-4-10-27-18)14-7-8-19(12-14)28(24,25)16-5-2-1-3-6-16/h1-3,5-8,12,15,18H,4,9-11,13H2
InChIKey YRTFZLUZIATJKM-UHFFFAOYSA-N
Mol Weight 408.43 g/mol
Molecular Formula C18H20N2O7S
Exact Mass 408.099122 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8jtAd8p125j
Name 3-[3-(1,3-Dioxan-2-yl)-4-nitro-1-oxobutl]-1-(phenylsulfonyl)-1H-pyrrole
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H20N2O7S
InChI InChI=1S/C18H20N2O7S/c21-17(11-15(13-20(22)23)18-26-9-4-10-27-18)14-7-8-19(12-14)28(24,25)16-5-2-1-3-6-16/h1-3,5-8,12,15,18H,4,9-11,13H2
InChIKey YRTFZLUZIATJKM-UHFFFAOYSA-N
Molecular Weight 408.425 g/mol
SMILES c1[n](S(=O)(=O)c2ccccc2)ccc1C(CC(C1OCCCO1)CN(=O)=O)=O
SPLASH splash10-01ti-9530000000-ebd1912a4e498f4535a8
Source of Spectrum E1-43-43-18
Synonyms 1-[1-(benzenesulfonyl)-3-pyrrolyl]-3-(1,3-dioxan-2-yl)-4-nitro-1-butanone 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(1,3-dioxan-2-yl)-4-nitrobutan-1-one 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(1,3-dioxan-2-yl)-4-nitro-butan-1-one 3-(1,3-dioxan-2-yl)-4-nitro-1-[1-(phenylsulfonyl)pyrrol-3-yl]butan-1-one
Wiley ID 1552868