Thymine(65-71-4) IR1
Molecular FormulaC5H6N2O2
Molecular Weight126.11
InChIInChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey RWQNBRDOKXIBIV-UHFFFAOYSA-N
SmilesC1(=O)NC=C(C)C(=O)N1
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MassMS-NW-0639 thymine C5H6N2O2 (Mass of molecular ion: 126)
Source Temperature: 210 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.0 18.0 4.6 26.0 6.3 27.0 13.2 28.0 34.3 29.0 2.4 37.0 1.1 38.0 2.3 39.0 6.3 40.0 4.3 42.0 1.5 43.0 2.4 44.0 3.7 51.0 2.1 52.0 7.3 53.0 4.5 54.0 30.7 55.0 81.9 56.0 6.1 70.0 2.9 71.0 2.4 81.0 1.0 82.0 7.9 83.0 12.5 84.0 1.8 97.0 1.5 124.0 1.1 126.0 100.0 127.0 6.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H6 N2 O2 0.040 g : 0.5 ml DMSO-d6 thymine 
Assign. Shift(ppm)
A *1 11.0 B *1 10.6 C 7.276 D 1.752
Hz ppm Int.2908.50 7.278 293 2907.22 7.275 279 700.98 1.754 1000 699.88 1.752 881
in DMSO-d6
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
TI(III) COMPLEX IN C6H6/C6H5(CH3), 77K
