2,6-Dichloropurine(5451-40-1) MS
Product Name2,6-Dichloropurine
CAS5451-40-1
Molecular FormulaC5H2Cl2N4
Molecular Weight189
InChIInChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey RMFWVOLULURGJI-UHFFFAOYSA-N
SmilesN1C2C(=NC(Cl)=NC=2Cl)NC=1
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MassMS-IW-0065 2,6-dichloropurine C5H2Cl2N4 (Mass of molecular ion: 188)
Source Temperature: 200 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 1.0 28.0 6.6 38.0 4.8 39.0 1.9 47.0 3.4 49.0 1.1 53.0 3.4 62.0 1.7 64.0 3.2 65.0 5.1 66.0 1.0 73.0 4.3 74.0 1.8 75.0 1.6 76.0 1.0 86.0 2.8 88.0 1.0 91.0 2.6 92.0 13.1 94.0 1.1 99.0 3.3 100.0 2.1 101.0 1.5 108.0 1.5 118.0 5.5 119.0 1.9 126.0 3.8 128.0 1.2 134.0 2.2 136.0 1.4 153.0 41.7 154.0 3.6 155.0 14.1 156.0 1.1 160.0 1.0 184.0 1.4 188.0 100.0 189.0 7.6 190.0 64.4 191.0 4.9 192.0 10.5
parameter in CDCl3
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1H NMR 300 MHz C5 H2 Cl2 N4 0.032 g : 0.5 ml DMSO-d6 2,6-dichloropurine 
Parameter ppm Hz
D(A) 14. D(B) 8.756
Hz ppm Int.4200.00 14.000 33 2626.80 8.756 1000
in DMSO-d6
KBr disc
nujol mull
