beta-Alanine benzyl ester p-toluenesulfonate salt(27019-47-2) MS
Product Namebeta-Alanine benzyl ester p-toluenesulfonate salt
CAS27019-47-2
Molecular FormulaC17H21NO5S
Molecular Weight351.42
InChIInChI=1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)
InChIKey FRHWYVGCFUQMJR-UHFFFAOYSA-N
SmilesC1(S(=O)(=O)O)C=CC(C)=CC=1.C1(=CC=CC=C1)COC(=O)CCN
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MassMS-IW-9559 beta-alanine benzyl ester p-toluenesulfonate C10H13NO2 C7H8O3S (Mass of molecular ion: 351)
Source Temperature: 180 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.1 18.0 5.5 26.0 1.1 27.0 3.2 28.0 6.3 29.0 1.5 30.0 50.9 38.0 1.4 39.0 9.7 40.0 1.1 41.0 3.3 42.0 4.3 43.0 11.0 44.0 1.9 45.0 7.8 46.0 3.9 50.0 3.2 51.0 6.8 52.0 2.2 53.0 1.5 55.0 1.1 62.0 2.0 63.0 6.2 64.0 3.6 65.0 21.7 66.0 1.3 70.0 28.6 71.0 1.5 72.0 1.0 77.0 9.9 78.0 2.5 79.0 9.2 80.0 1.7 88.0 68.2 89.0 9.9 90.0 7.0 91.0 100.0 92.0 11.1 105.0 2.1 106.0 1.7 107.0 21.0 108.0 12.0 109.0 1.0 155.0 1.7 172.0 20.9 173.0 1.8 174.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H13 N O2 0.041 g : 0.5 ml CDCl3 beta-alanine benzyl ester p-toluenesulfonate 
Assign. Shift(ppm)
A 7.79 B 7.734 C 7.29 D 7.23 E 7.060 F 4.969 G 3.119 J 2.655 K 2.275
Hz ppm Int.3114.75 7.794 176 3087.16 7.725 400 2922.00 7.312 61 2920.53 7.308 69 2918.58 7.303 285 2917.48 7.301 243 2916.50 7.298 216 2914.18 7.292 497 2911.87 7.287 663 2909.67 7.281 96 2908.45 7.278 76 2907.84 7.276 74 2896.48 7.248 38 2891.97 7.237 242 2888.31 7.228 223 2884.64 7.218 160 2882.32 7.213 128 2825.44 7.070 294 2817.63 7.051 276 1986.08 4.970 825 1253.54 3.137 119 1246.70 3.120 252 1239.87 3.103 132 1068.12 2.673 184 1061.40 2.656 368 1057.50 2.647 40 1054.44 2.639 155 909.18 2.275 1000
in CDCl3
KBr disk
Nujol
