3-ISOBUTYL-1-METHYLXANTHINE(28822-58-4) IR1

Product Name3-ISOBUTYL-1-METHYLXANTHINE

CAS 28822-58-4

Molecular FormulaC10H14N4O2

Molecular Weight222.24

InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

InChIKey APIXJSLKIYYUKG-UHFFFAOYSA-N

SmilesN1C2=C(N(CC(C)C)C(=O)N(C)C2=O)NC=1

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Mass

MS-NW-6709          
3-isobutyl-1-methyl-2,6(1H,3H)-purinedione
C10H14N4O2          (Mass of molecular ion:    222)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       4.9
      26.0       1.1
      27.0      13.9
      28.0      20.2
      29.0      13.6
      30.0       2.8
      38.0       2.4
      39.0      17.1
      40.0      20.9
      41.0      26.5
      42.0       7.2
      43.0       5.5
      51.0       1.0
      52.0       2.5
      53.0      12.6
      54.0      12.8
      55.0       5.9
      56.0       4.3
      57.0       3.0
      58.0       5.8
      65.0       2.0
      66.0       7.2
      67.0      31.1
      68.0       8.9
      69.0       1.7
      70.0       1.5
      80.0       2.2
      81.0       3.9
      82.0       2.7
      83.0       1.4
      93.0       3.6
      94.0      10.8
      95.0       6.7
      96.0       1.9
     108.0       2.1
     109.0      19.9
     110.0       7.5
     111.0       1.0
     120.0       1.9
     121.0       1.7
     122.0     100.0
     123.0       9.6
     124.0       1.1
     136.0       6.2
     137.0       7.2
     138.0       3.3
     149.0       1.3
     150.0       4.0
     151.0       2.5
     166.0      72.0
     167.0       9.8
     179.0      14.5
     180.0       4.9
     207.0       1.6
     222.0      13.4
     223.0       1.9

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₁₀ H₁₄ N₄ O₂	0.044 g : 0.5 ml DMSO-d₆
3-isobutyl-1-methyl-2,6(1H,3H)-purinedione

    Assign.     Shift(ppm)

      A            13.54
      B             8.018
      C             3.830
      D             3.267
      E             2.23
      F             0.882
     
     DMSO-D6 SIGNAL AT 2.5 PPM REMOVED

     Hz     ppm     Int.

   1212.35  13.537     24
    718.12   8.019    376
    347.09   3.876    180
    339.75   3.794    206
    292.58   3.267   1000
    285.06   3.183     25
    205.93   2.300     31
    199.18   2.224     39
    192.26   2.147     33
     82.29   0.919    655
     75.62   0.845    585
     66.74   0.746     25

¹H NMR	399.65 MHz
C₁₀ H₁₄ N₄ O₂	0.035 g : 0.5 ml DMSO-d₆
3-isobutyl-1-methyl-2,6(1H,3H)-purinedione

    Assign.     Shift(ppm)

      A            13.6
      B             8.036
      C             3.829
      D             3.266
      E             2.215
      F             0.881

     Hz     ppm     Int.

   5425.65  13.577     39
   3211.89   8.037    258
   1534.47   3.840    221
   1526.99   3.821    225
   1305.40   3.267   1000
    892.56   2.234     38
    885.72   2.217     49
    878.88   2.200     39
    355.57   0.890    819
    348.95   0.874    768

in DMSO-d6