2-Mercaptopyrimidine(1450-85-7) ¹H NMR

Product Name2-Mercaptopyrimidine

CAS 1450-85-7

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

Request For Quotation

Mass

MS-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