BARBITAL(57-44-3) MS
Molecular FormulaC8H12N2O3
Molecular Weight184.19
InChIInChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKey FTOAOBMCPZCFFF-UHFFFAOYSA-N
SmilesC1(=O)NC(=O)C(CC)(CC)C(=O)N1
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MassMS-NW-0181 5,5-diethylbarbituric acid C8H12N2O3 (Mass of molecular ion: 184)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
15.0 1.2 26.0 2.6 27.0 12.6 28.0 2.9 29.0 12.8 38.0 1.7 39.0 14.8 40.0 3.0 41.0 19.5 42.0 3.1 43.0 2.0 44.0 6.5 51.0 1.2 52.0 1.5 53.0 4.3 54.0 3.1 55.0 17.5 56.0 2.6 66.0 1.0 67.0 1.9 68.0 1.3 69.0 6.5 70.0 3.6 80.0 1.6 83.0 11.7 84.0 1.8 85.0 4.0 94.0 3.2 95.0 1.1 97.0 1.0 98.0 14.1 112.0 17.2 113.0 2.2 126.0 1.6 141.0 76.4 142.0 4.9 155.0 19.4 156.0 100.0 157.0 7.5
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H12 N2 O3 0.042 g : 0.5 ml DMSO-d6 5,5-diethylbarbituric acid 
Assign. Shift(ppm)
A 11.6 B 1.821 C 0.748
Hz ppm Int.4616.89 11.553 249 739.26 1.850 123 731.93 1.832 392 724.42 1.813 400 717.10 1.795 129 306.25 0.767 478 298.93 0.748 1000 291.42 0.730 420
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1H NMR 89.56 MHz C8 H12 N2 O3 0.038 g : 0.5 ml DMSO-d6 5,5-diethylbarbituric acid Assign. Shift(ppm)
A 11.49 B 1.815 C 0.754
Hz ppm Int.1029.41 11.495 181 174.91 1.953 84 172.35 1.925 30 171.50 1.915 27 170.98 1.910 28 167.14 1.867 332 159.70 1.784 385 152.70 1.706 138 74.34 0.831 439 70.58 0.789 51 67.08 0.749 1000 62.63 0.700 52 59.56 0.666 302
DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
