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2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-6,8-dioxabicyclo[3.2.1]octan-4-one

View entire compound with spectra: 1 MS (GC)

2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-6,8-dioxabicyclo[3.2.1]octan-4-one
SpectraBase Compound ID LmK1rZY6OHp
InChI InChI=1S/C19H17F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,14-15,17H,7-8H2,1-2H3/t14-,15+,17-/m1/s1
InChIKey VIGGFYOEGXMIPM-HLLBOEOZSA-N
Mol Weight 442.41 g/mol
Molecular Formula C19H17F3N2O5S
Exact Mass 442.081027 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6SlMp4Wp5VM
Name 2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-6,8-dioxabicyclo[3.2.1]octan-4-one
Alternate Name(s) 2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio]-6,8-dioxabicyclo[3.2.1]octan-4-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H17F3N2O5S
InChI InChI=1S/C19H17F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,14-15,17H,7-8H2,1-2H3/t14-,15+,17-/m1/s1
InChIKey VIGGFYOEGXMIPM-HLLBOEOZSA-N
Molecular Weight 442.409 g/mol
SMILES c1(nc(C(F)(F)F)cc(n1)-c1cc(OC)c(cc1)OC)S[C@@]1([C@@]2(O[C@](C(C1)=O)(OC2)[H])[H])[H]
SPLASH splash10-00ke-9112000000-158118994bfb22bba55e
Wiley ID 1463964