6-Benzylaminopurine(1214-39-7) MS
Product Name6-Benzylaminopurine
CAS1214-39-7
Molecular FormulaC12H11N5
Molecular Weight225.25
InChIInChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N
SmilesN1C2C(=NC=NC=2NCC2=CC=CC=C2)NC=1
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MassMS-NW-6888 6-(benzylamino)purine C12H11N5 (Mass of molecular ion: 225)
Source Temperature: 210 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 1.2 18.0 5.7 27.0 1.7 28.0 13.1 30.0 2.3 38.0 1.2 39.0 5.4 40.0 1.7 41.0 2.0 43.0 1.2 50.0 1.5 51.0 4.1 52.0 1.5 53.0 2.3 54.0 1.2 63.0 3.0 64.0 1.2 65.0 14.7 66.0 6.4 67.0 3.0 68.0 1.0 77.0 5.1 78.0 1.6 79.0 8.9 80.0 1.2 89.0 3.8 90.0 1.7 91.0 36.9 92.0 6.0 93.0 11.3 94.0 3.9 104.0 2.8 105.0 1.1 106.0 82.9 107.0 7.2 111.5 1.5 112.5 2.7 116.0 1.2 119.0 9.5 120.0 15.4 121.0 7.3 142.0 1.1 148.0 9.7 149.0 1.0 169.0 1.2 170.0 1.1 197.0 3.4 198.0 1.3 208.0 1.1 209.0 3.6 224.0 38.9 225.0 100.0 226.0 14.6 227.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H11 N5 0.037 g : 0.5 ml DMSO-d6 6-(benzylamino)purine 
Assign. Shift(ppm)
A *1 13.0 B *1 8.2 C *2 8.23 D *2 8.16 E 7.376 F 7.306 G 7.220 J 3.475
Hz ppm Int.5199.57 13.011 82 3290.31 8.233 387 3260.39 8.159 466 2952.69 7.389 608 2945.21 7.370 1000 2927.26 7.325 502 2919.99 7.307 877 2912.30 7.288 480 2899.48 7.256 36 2897.56 7.251 35 2891.79 7.236 286 2884.52 7.218 373 2877.26 7.200 146 1389.16 3.476 643
in DMSO-d6
KBr disc
nujol mull
