2-Mercaptopyrimidine(1450-85-7) MS
Product Name2-Mercaptopyrimidine
CAS1450-85-7
Molecular FormulaC4H4N2S
Molecular Weight112.15
InChIInChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
InChIKey HBCQSNAFLVXVAY-UHFFFAOYSA-N
SmilesC1(=S)NC=CC=N1
-
MassMS-KW-0493 2-pyrimidinethiol C4H4N2S (Mass of molecular ion: 112)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 4.6 27.0 3.1 33.0 1.2 38.0 1.2 39.0 1.0 40.0 2.1 44.0 1.6 45.0 2.4 51.0 3.1 52.0 10.8 53.0 15.2 54.0 6.7 56.0 2.2 57.0 5.3 58.0 8.4 59.0 14.4 60.0 5.1 68.0 26.3 69.0 1.1 70.0 1.6 79.0 5.3 83.0 1.3 84.0 7.5 85.0 16.6 86.0 5.3 111.0 18.7 112.0 100.0 113.0 7.1 114.0 4.6
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C4 H4 N2 S 0.023 g : 0.5 ml DMSO-d6 2-pyrimidinethiol 
Assign. Shift(ppm)
A 13.9 B 8.302 C 6.858 J(B,C)=4.3HZ
Hz ppm Int.5548.52 13.884 72 3343.51 8.367 34 3342.45 8.364 37 3341.81 8.362 39 3340.95 8.360 42 3339.45 8.356 48 3320.22 8.308 998 3315.95 8.298 1000 3294.58 8.244 36 3293.30 8.241 32 2745.63 6.871 381 2740.93 6.859 613 2736.22 6.847 385
in DMSO-d6
KBr disc
nujol mull
