58-55-9

Theophylline(58-55-9) Raman

Product NameTheophylline

CAS 58-55-9

Molecular FormulaC7H8N4O2

Molecular Weight180.16

InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N

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

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Theophylline(58-55-9) Raman
Mass

MS-NW-0466          
1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
C7H8N4O2            (Mass of molecular ion:    180)

   Source Temperature: 200 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       3.2
      18.0       2.5
      27.0       1.1
      28.0       5.3
      29.0       1.0
      38.0       1.0
      39.0       1.6
      40.0       4.8
      41.0      16.4
      42.0       5.5
      43.0       2.4
      53.0      11.4
      54.0       1.5
      55.0       2.7
      56.0       2.2
      57.0       2.4
      58.0       1.2
      60.0       1.1
      66.0       1.4
      67.0       5.4
      68.0      31.7
      69.0       5.4
      70.0       1.4
      71.0       1.2
      73.0       1.1
      81.0       2.7
      82.0       1.3
      83.0       1.7
      94.0       4.5
      95.0      50.9
      96.0       8.8
      97.0       1.8
      98.0       1.1
     122.0       4.4
     123.0      10.0
     124.0       3.3
     136.0       1.1
     151.0       6.1
     152.0       1.9
     179.0       1.0
     180.0     100.0
     181.0       9.2

90 MHz in DMSO-d6

Theophylline(58-55-9) Raman

¹H NMR	89.56 MHz
C₇ H₈ N₄ O₂	0.040 g : 0.5 ml DMSO-d₆
1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

    Assign.     Shift(ppm)

      A            14.
      B             7.975
      C             3.443
      D             3.243

     Hz     ppm     Int.

    714.55   7.979    276
    308.59   3.446    948
    303.61   3.391     29
    303.03   3.384     26
    290.63   3.246   1000
    285.64   3.190     32
    284.38   3.176     25

in DMSO-d6