5-Bromouracil(51-20-7) MS
Product Name5-Bromouracil
CAS51-20-7
Molecular FormulaC4H3BrN2O2
Molecular Weight190.98
InChIInChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKey LQLQRFGHAALLLE-UHFFFAOYSA-N
SmilesC1(=O)NC=C(Br)C(=O)N1
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MassMS-NW-5403 5-bromo-2,4(1H,3H)-pyrimidinedione C4H3BrN2O2 (Mass of molecular ion: 190)
Source Temperature: 160 °C Sample Temperature: 110 °C Direct, 75 eV
12.0 1.4 13.0 1.3 18.0 3.5 25.0 3.4 26.0 1.7 27.0 5.0 28.0 59.3 29.0 2.7 38.0 9.6 39.0 15.1 40.0 34.7 41.0 7.0 42.0 3.0 43.0 6.4 44.0 6.0 51.0 2.0 52.0 1.3 53.0 8.1 54.0 1.9 55.0 3.5 67.0 5.1 68.0 4.1 69.0 1.9 70.0 5.5 79.0 3.4 80.0 2.2 81.0 3.2 82.0 2.6 91.0 7.3 92.0 11.0 93.0 7.4 94.0 11.1 104.0 7.3 106.0 7.7 111.0 2.5 112.0 2.6 117.0 1.1 118.0 6.4 119.0 3.2 120.0 61.2 121.0 3.3 122.0 54.8 123.0 1.4 146.0 1.2 147.0 87.9 148.0 6.3 149.0 85.1 150.0 5.2 190.0 100.0 191.0 5.7 192.0 97.7 193.0 5.7
parameter in DMSO-d6
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1H NMR 300 MHz C4 H3 Br N2 O2 12 % in DMSO-d6 5-bromo-2,4(1H,3H)-pyrimidinedione 
Parameter ppm Hz
D(A) 7.83 D(B) 11.21 J(A,B) 6.0 D(C) 11.45 KOKKO,J.P. ET AL. J.AM.CHEM.SOC. 84, 1042 (1962)
Hz ppm Int.3434.99 11.450 1000 3366.00 11.220 501 3360.03 11.200 506 2351.97 7.840 506 2346.04 7.820 501
in DMSO-d6
KBr disc
nujol mull
