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
Mass
MS-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
400 MHz DMSO-d6
90 MHz in D2O
1H NMR | 399.65 MHz |
C5 H5 N5 | 0.039 g : 0.5 ml DMSO-d6 |
adenine hydrochloride |
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Assign. Shift(ppm) |
Hz ppm Int.
3801.27 9.512 36 3648.99 9.131 35 3449.86 8.633 911 3441.31 8.611 1000
1H NMR | 89.56 MHz |
C5 H5 N5 | saturated in D2O |
adenine hydrochloride |
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Assign. Shift(ppm) |
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
in D2O
KBr disc
nujol mull
Adenine hydrochloride (2922-28-3) 13C NMR Atlas of Related Products
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