85-18-7

8-Chlorotheophylline(85-18-7) ¹H NMR

Product Name8-Chlorotheophylline

CAS 85-18-7

Molecular FormulaC7H7ClN4O2

Molecular Weight214.61

InChIInChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

InChIKey RYIGNEOBDRVTHA-UHFFFAOYSA-N

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

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¹HNMR

IR1

IR2

8-Chlorotheophylline(85-18-7) <sup>1</sup>H NMR
Mass

MS-NW-4728          
8-chlorotheophylline
C7H7ClN4O2          (Mass of molecular ion:    214)

   Source Temperature: 200 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      14.0       1.6
      15.0      33.6
      17.0       1.6
      18.0       7.8
      27.0       4.6
      28.0      15.9
      29.0       2.5
      30.0       2.3
      36.0       2.2
      38.0       2.6
      39.0       3.2
      40.0      19.1
      41.0      38.0
      42.0      18.2
      43.0       1.2
      47.0       1.7
      49.0       1.3
      52.0       2.5
      53.0      39.0
      54.0       5.4
      55.0       2.2
      56.0      10.0
      57.0       2.2
      58.0       5.9
      62.0       7.0
      64.0       2.5
      65.0       1.5
      66.0       6.8
      67.0      43.5
      68.0     100.0
      69.0       7.7
      70.0       4.5
      73.0       2.1
      74.0       1.1
      75.0       1.1
      76.0       3.8
      78.0       2.6
      80.0       1.6
      81.0       1.4
      82.0       1.3
      87.0       3.1
      89.0       1.6
      93.0       1.9
      94.0      13.1
      95.0       7.9
      96.0       1.2
     101.0       1.5
     102.0       9.0
     103.0       1.1
     104.0       2.8
     115.0       1.3
     122.0       1.7
     128.0       8.5
     129.0      78.5
     130.0      17.7
     131.0      26.7
     132.0       5.1
     142.0       1.0
     144.0       1.6
     152.0       3.0
     156.0       6.5
     157.0      19.9
     158.0       7.0
     159.0       8.2
     160.0       1.8
     170.0       1.9
     171.0       1.2
     180.0       2.4
     185.0       9.2
     186.0       1.6
     187.0       3.2
     213.0       1.1
     214.0      99.3
     215.0       9.4
     216.0      31.1
     217.0       3.0