Adenine Sulfate(321-30-2) 13C NMR
Product NameAdenine Sulfate
CAS321-30-2
Molecular FormulaC10H12N10O4S
Molecular Weight368.33
InChIInChI=1S/2C5H5N5.H2O4S/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)
InChIKey LQXHSCOPYJCOMD-UHFFFAOYSA-N
SmilesC12N=CN=C(N)C=1NC=N2.C12N=CN=C(N)C=1NC=N2.S(=O)(=O)(O)O
-
MassMS-NW-0279 adenine sulfate C5H5N5 1/2H2O4S H2O (Mass of molecular ion: 135)
Source Temperature: 210 °C Sample Temperature: 0 °C Direct, 75 eV
18.0 3.6 27.0 1.9 28.0 18.5 29.0 3.6 38.0 2.4 39.0 2.2 40.0 1.6 41.0 1.1 43.0 4.4 53.0 7.6 54.0 11.2 55.0 2.4 56.0 1.5 57.0 1.2 65.0 1.8 66.0 6.3 67.0 2.1 67.5 1.7 69.0 1.0 70.0 3.6 80.0 3.3 81.0 9.7 92.0 1.5 107.0 1.9 108.0 27.0 109.0 1.7 119.0 1.2 134.0 3.0 135.0 100.0 136.0 7.6
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C5 H5 N5 0.041 g : 0.5 ml DMSO-d6 adenine sulfate 
Assign. Shift(ppm)
A 8.390 B 8.386
Hz ppm Int.3353.12 8.391 1000 3318.94 8.305 181 3150.02 7.882 25
in D2O
KBr disc
nujol mull
