8-Chlorotheophylline(85-18-7) IR2
Product Name8-Chlorotheophylline
CAS85-18-7
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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MassMS-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
KBr disc
nujol mull
