Methyl orotate(6153-44-2) MS
Product NameMethyl orotate
CAS6153-44-2
Molecular FormulaC6H6N2O4
Molecular Weight170.12
InChIInChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)
InChIKey UUTDWTOZAWFKFW-UHFFFAOYSA-N
SmilesC1(=O)NC(=O)C=C(C(OC)=O)N1
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MassMS-NW-8713 methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate C6H6N2O4 (Mass of molecular ion: 170)
Source Temperature: 200 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 2.3 18.0 3.7 28.0 2.4 39.0 2.6 40.0 11.5 41.0 1.6 44.0 1.3 53.0 1.5 59.0 1.6 67.0 4.6 68.0 100.0 69.0 5.2 70.0 1.4 91.0 1.8 97.0 3.8 99.0 6.8 112.0 1.1 127.0 15.8 128.0 2.3 139.0 2.4 170.0 59.9 171.0 4.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H6 N2 O4 0.037 g : 0.5 ml DMSO-d6 methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate 
Assign. Shift(ppm)
A *1 11.41 B *1 11.15 C 6.059 D 3.856
Hz ppm Int.4561.39 11.414 78 4456.80 11.152 93 2422.74 6.063 213 2420.73 6.058 212 1541.35 3.857 1000
in DMSO-d6
KBr disc
nujol mull
