40775-78-8

7-HYDROXY-5-METHYL-2-METHYLTHIO-S-TRIAZOLO[1,5-A]PYRIMIDINE(40775-78-8) MS

Product Name7-HYDROXY-5-METHYL-2-METHYLTHIO-S-TRIAZOLO[1,5-A]PYRIMIDINE

CAS 40775-78-8

Molecular FormulaC7H8N4OS

Molecular Weight196.23

InChIInChI=1S/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2/h3,12H,1-2H3

InChIKey ATSUZWSBVKDCRP-UHFFFAOYSA-N

SmilesC12=NC(SC)=NN1C(O)=CC(C)=N2

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7-HYDROXY-5-METHYL-2-METHYLTHIO-S-TRIAZOLO[1,5-A]PYRIMIDINE(40775-78-8) MS
Mass

MS-IW-9741          
5-methyl-2-methylthio(1,2,4)triazolo(1,5-a)pyrimidin-7-ol
C7H8N4OS            (Mass of molecular ion:    196)

   Source Temperature: 190 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      14.0       1.2
      15.0       4.3
      18.0       2.8
      26.0       4.6
      27.0      24.7
      28.0      19.6
      29.0       1.7
      32.0       1.9
      34.0       1.7
      36.0       1.1
      37.0       3.4
      38.0       9.4
      39.0      32.9
      40.0      18.5
      41.0      13.9
      42.0      17.6
      43.0       5.8
      44.0       4.3
      45.0      11.0
      46.0       6.6
      47.0       7.4
      48.0       3.5
      50.0       1.0
      51.0       2.2
      52.0       3.6
      53.0       4.7
      54.0       3.1
      55.0       3.7
      56.0       1.2
      57.0       1.1
      58.0       2.7
      59.0       2.0
      60.0       1.0
      63.0       1.2
      64.0       5.1
      65.0       6.3
      66.0      12.4
      67.0      33.1
      68.0      12.2
      69.0       3.5
      70.0       3.6
      71.0       1.0
      72.0       1.9
      73.0       3.3
      74.0       5.0
      76.0       1.9
      80.0       1.1
      81.0       1.1
      82.0       2.4
      83.0       5.6
      84.0       8.7
      85.0      14.9
      86.0       1.3
      87.0       2.3
      88.0       1.2
      93.0       1.7
      94.0      14.7
      95.0       3.7
      96.0       8.0
      97.0       4.8
      98.0       1.0
     107.0       1.5
     108.0       4.5
     109.0      14.2
     110.0      12.5
     111.0       2.2
     112.0       1.3
     113.0       1.1
     114.0       1.1
     121.0       4.1
     122.0       2.9
     123.0       1.6
     125.0       9.7
     126.0       4.8
     135.0       3.6
     136.0       1.8
     138.0       1.8
     150.0       2.5
     151.0      39.3
     152.0       3.9
     153.0      19.0
     154.0       2.4
     155.0       1.2
     163.0      15.6
     164.0       1.9
     167.0       1.9
     168.0       5.2
     169.0       1.2
     195.0       3.8
     196.0     100.0
     197.0      11.6
     198.0       5.2

400 MHz in DMSO-d6

7-HYDROXY-5-METHYL-2-METHYLTHIO-S-TRIAZOLO[1,5-A]PYRIMIDINE(40775-78-8) MS

¹H NMR	399.65 MHz
C₇ H₈ N₄ O S	0.038 g : 0.5 ml DMSO-d₆
5-methyl-2-methylthio(1,2,4)triazolo(1,5-a)pyrimidin-7-ol

    Assign.     Shift(ppm)

      A            13.1
      B             5.801
      C             2.602
      D             2.305

     Hz     ppm     Int.

   5255.78  13.151     33
   2318.89   5.803    204
   2318.16   5.801    209
   1040.02   2.603   1000
    921.33   2.306    627

in DMSO-d6

KBr disc

nujol mull

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