3-Bromopyruvic acid(1113-59-3) MS
Product Name3-Bromopyruvic acid
CAS1113-59-3
Molecular FormulaC3H3BrO3
Molecular Weight166.96
InChIInChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
InChIKey PRRZDZJYSJLDBS-UHFFFAOYSA-N
SmilesC(O)(=O)C(=O)CBr
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MassMS-NW-9645 3-bromopyruvic acid C3H3BrO3 (H2O) (Mass of molecular ion: 166)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
13.0 1.1 14.0 4.8 15.0 10.2 16.0 1.6 17.0 2.7 18.0 12.6 26.0 1.3 27.0 1.1 28.0 12.9 29.0 5.5 31.0 1.7 36.0 1.2 40.0 1.1 41.0 4.1 42.0 60.9 43.0 46.8 44.0 85.1 45.0 21.9 46.0 1.0 53.0 1.0 55.0 1.4 71.0 5.0 77.0 1.5 79.0 14.9 80.0 40.0 81.0 15.0 82.0 39.2 84.0 1.0 87.0 1.7 88.0 1.2 92.0 1.6 93.0 28.2 94.0 5.4 95.0 27.0 96.0 3.9 120.0 3.0 121.0 100.0 122.0 5.9 123.0 96.5 124.0 3.1 166.0 1.3 169.0 1.2 207.0 1.2
400 MHz in D2O
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1H NMR 399.65 MHz C3 H3 Br O3 0.037 g : 0.5 ml D2O 3-bromopyruvic acid 
Assign. Shift(ppm)
B 3.667 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.1465.82 3.668 1000
KBr disc
nujol mull
