S-Boc-2-mercapto-4,6-dimethylpyrimidine(41840-28-2) 13C NMR
Product NameS-Boc-2-mercapto-4,6-dimethylpyrimidine
CAS41840-28-2
Molecular FormulaC11H16N2O2S
Molecular Weight240.32
InChIInChI=1S/C11H16N2O2S/c1-7-6-8(2)13-9(12-7)16-10(14)15-11(3,4)5/h6H,1-5H3
InChIKey POTDIELOEHTPJN-UHFFFAOYSA-N
SmilesC(SC1=NC(C)=CC(C)=N1)(=O)OC(C)(C)C
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MassMS-IW-2313 O-tert-butyl S-(4,6-dimethyl-2-pyrimidinyl) thiocarbonate C11H16N2O2S (Mass of molecular ion: 240)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.7 26.0 1.5 27.0 7.4 28.0 7.6 29.0 11.4 31.0 1.3 37.0 1.9 38.0 4.4 39.0 35.8 40.0 8.6 41.0 61.9 42.0 15.8 43.0 3.2 44.0 43.4 45.0 1.9 50.0 3.1 51.0 3.4 52.0 2.0 53.0 5.2 54.0 2.0 55.0 12.0 56.0 28.0 57.0 88.7 58.0 4.7 59.0 6.3 60.0 4.8 64.0 1.1 65.0 1.8 66.0 9.8 67.0 13.2 70.0 1.4 71.0 1.1 72.0 5.1 80.0 2.8 81.0 1.9 82.0 38.2 83.0 2.7 84.0 1.4 85.0 1.0 95.0 1.2 96.0 2.5 98.0 2.8 99.0 1.1 107.0 12.3 108.0 2.0 112.0 1.2 113.0 1.2 123.0 1.5 124.0 1.2 125.0 16.5 126.0 1.2 139.0 4.4 140.0 100.0 141.0 15.3 142.0 6.0 167.0 4.2 196.0 1.1
parameter in CDCl3
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1H NMR 300 MHz C11 H16 N2 O2 S 0.049 g : 0.5 ml CDCl3 o-tert-butyl S-(4,6-dimethyl-2-pyrimidinyl) thiocarbonate 
Parameter ppm Hz
D(A) 6.973 D(B) 2.511 J(A,B) 0.5 D(C) 1.516
Hz ppm Int.2091.97 6.973 58 753.52 2.512 466 753.16 2.511 466 454.82 1.516 1000
in CDCl3
KBr disc
