Adenine hydrochloride (2922-28-3) MS
Product NameAdenine hydrochloride
CAS2922-28-3
Molecular FormulaC5H6ClN5
Molecular Weight171.59
InChIInChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H
InChIKey UQVDQSWZQXDUJB-UHFFFAOYSA-N
SmilesC12N=CNC=1N=CN=C2N.Cl
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MassMS-NW-0241 adenine hydrochloride C5H5N5 HCl (Mass of molecular ion: 135)
Source Temperature: 200 °C Sample Temperature: 0 °C Direct, 75 eV
17.0 3.9 18.0 15.8 27.0 3.0 28.0 29.3 29.0 6.0 35.0 11.2 36.0 62.5 37.0 4.0 38.0 22.0 39.0 3.9 40.0 2.8 43.0 5.4 53.0 12.3 54.0 14.1 55.0 3.0 56.0 1.4 64.0 1.6 65.0 2.5 66.0 8.2 67.0 2.5 68.0 3.0 70.0 3.4 80.0 3.7 81.0 11.0 92.0 1.9 93.0 1.1 107.0 2.1 108.0 29.6 109.0 2.2 118.0 1.0 119.0 1.1 134.0 3.6 135.0 100.0 136.0 7.1
90 MHz in D2O
400 MHz DMSO-d6
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1H NMR 89.56 MHz C5 H5 N5 saturated in D2O adenine hydrochloride 
Assign. Shift(ppm)
A 8.480 B 8.420 SOLVENT PEAK REMOVED
Hz ppm Int.764.13 8.533 39 763.50 8.526 43 763.19 8.522 51 759.56 8.482 1000 757.00 8.453 107 754.19 8.422 970 751.75 8.394 72 751.44 8.391 68 750.31 8.378 55 749.56 8.370 54 748.44 8.357 45 747.88 8.351 39
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1H NMR 399.65 MHz C5 H5 N5 0.039 g : 0.5 ml DMSO-d6 adenine hydrochloride Assign. Shift(ppm)
A *1 9.5 B *1 9.1 C 8.632 D 8.610
Hz ppm Int.3801.27 9.512 36 3648.99 9.131 35 3449.86 8.633 911 3441.31 8.611 1000
in D2O
KBr disc
nujol mull
