Product NameL-DIHYDROOROTIC ACID
CAS5988-19-2
Molecular FormulaC5H6N2O4
Molecular Weight158.11
InChIInChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
InChIKey UFIVEPVSAGBUSI-REOHCLBHSA-N
SmilesC1(=O)NC(=O)C[C@@H](C(O)=O)N1
Mass
MS-NW-6083 (S)-2,6-dioxohexahydro-4-pyrimidinecarboxylic acid C5H6N2O4 (Mass of molecular ion: 158)
Source Temperature: 190 °C Sample Temperature: 150 °C Direct, 75 eV
14.0 1.1 15.0 5.0 18.0 1.7 26.0 2.0 27.0 4.9 28.0 28.6 29.0 1.5 39.0 1.0 40.0 4.1 41.0 5.4 42.0 11.0 43.0 44.2 44.0 8.8 45.0 4.5 55.0 4.8 68.0 1.5 69.0 2.8 70.0 55.8 71.0 2.8 72.0 1.3 112.0 2.6 113.0 100.0 114.0 6.5 158.0 4.8
400 MHz in DMSO-d6
1H NMR | 399.65 MHz |
C5 H6 N2 O4 | 0.040 g : 0.5 ml DMSO-d6 |
(S)-2,6-dioxohexahydro-4-pyrimidinecarboxylic acid |
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Assign. Shift(ppm) |
Hz ppm Int.
4043.95 10.119 1000 3114.50 7.794 646 1638.67 4.101 362 1635.50 4.093 570 1631.59 4.083 719 1627.44 4.073 576 1624.27 4.065 386 1169.92 2.928 554 1162.35 2.909 623 1153.08 2.886 758 1149.41 2.877 81 1145.51 2.867 652 1035.40 2.591 515 1032.47 2.584 514 1018.55 2.549 418 1015.87 2.542 416
in DMSO-d6
KBr disc
nujol mull
L-DIHYDROOROTIC ACID(5988-19-2) 1H NMR Atlas of Related Products
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