6-AZA-2-THIOTHYMINE(615-76-9) IR2
Product Name6-AZA-2-THIOTHYMINE
CAS615-76-9
Molecular FormulaC4H5N3OS
Molecular Weight143.17
InChIInChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChIKey NKOPQOSBROLOFP-UHFFFAOYSA-N
SmilesN1=C(C)C(=O)NC(=S)N1
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MassMS-NW-7962 6-aza-2-thiothymine C4H5N3OS (Mass of molecular ion: 143)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 3.0 17.0 1.6 18.0 6.9 26.0 6.5 27.0 14.4 28.0 7.2 29.0 4.4 32.0 4.2 33.0 1.2 40.0 2.5 41.0 4.1 42.0 13.3 43.0 1.3 44.0 1.3 46.0 2.1 47.0 4.7 50.0 1.3 53.0 2.0 54.0 1.5 55.0 4.7 56.0 51.6 57.0 6.7 58.0 2.2 59.0 12.2 60.0 12.0 69.0 5.8 74.0 1.5 82.0 1.3 83.0 1.9 84.0 1.9 85.0 6.0 86.0 1.3 143.0 100.0 144.0 7.0 145.0 5.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C4 H5 N3 O S 0.038 g : 0.5 ml DMSO-d6 6-aza-2-thiothymine 
Assign. Shift(ppm)
A *1 13.28 B *1 13.04 C 2.091
Hz ppm Int.5308.55 13.284 58 5211.96 13.042 38 835.72 2.092 1000
in DMSO-d6
KBr disc
nujol mull
