OROTIC ACID MONOHYDRATE(50887-69-9) Raman
Product NameOROTIC ACID MONOHYDRATE
CAS50887-69-9
Molecular FormulaC5H6N2O5
Molecular Weight174.11
InChIInChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2
InChIKey YXUZGLGRBBHYFZ-UHFFFAOYSA-N
SmilesC1(C(=O)O)NC(NC(=O)C=1)=O.O
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MassMS-NW-0423 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid C5H4N2O4 H2O (Mass of molecular ion: 156)
Source Temperature: 190 °C Sample Temperature: 190 °C Direct, 75 eV
18.0 1.5 27.0 1.1 28.0 4.7 29.0 1.3 38.0 2.0 39.0 6.1 40.0 21.3 41.0 4.3 42.0 2.2 43.0 2.2 44.0 4.1 45.0 3.5 53.0 2.7 55.0 1.0 67.0 6.2 68.0 100.0 69.0 16.9 70.0 2.6 85.0 1.3 105.0 1.2 112.0 2.5 113.0 9.5 114.0 1.0 139.0 1.0 156.0 64.3 157.0 4.3
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C5 H4 N2 O4 0.044 g : 0.5 ml DMSO-d6 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid 
Assign. Shift(ppm)
A *1 11.32 B *1 10.84 C *1 6.9 D 6.042 PEAK C INCLUDES H2O.
Hz ppm Int.1013.51 11.317 313 970.96 10.842 394 620.96 6.934 321 541.24 6.044 1000
KBr disc
nujol mull
