5-(BENZOYLAMINO)VALERIC ACID(15647-47-9) MS
Product Name5-(BENZOYLAMINO)VALERIC ACID
CAS15647-47-9
Molecular FormulaC12H15NO3
Molecular Weight221.25
InChIInChI=1S/C12H15NO3/c14-11(15)8-4-5-9-13-12(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,16)(H,14,15)
InChIKey LAPZULVOGQPDBE-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCNC(=O)C1=CC=CC=C1
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MassMS-NW-2003 5-benzamidovaleric acid C12H15NO3 (Mass of molecular ion: 221)
Source Temperature: 230 °C Sample Temperature: 210 °C Direct, 75 eV
18.0 4.8 27.0 3.6 28.0 2.5 29.0 1.6 30.0 2.6 39.0 3.2 41.0 4.4 42.0 2.4 43.0 1.6 50.0 3.6 51.0 9.3 52.0 1.4 54.0 1.0 55.0 2.6 56.0 2.0 70.0 1.4 75.0 1.1 76.0 4.4 77.0 31.5 78.0 2.9 98.0 2.5 99.0 2.1 103.0 10.3 104.0 1.9 105.0 100.0 106.0 8.1 116.0 4.4 119.0 1.6 121.0 1.1 122.0 4.2 134.0 7.1 135.0 6.6 147.0 1.5 148.0 4.5 162.0 16.2 163.0 1.9 175.0 4.4 202.0 1.6 203.0 3.5 221.0 6.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H15 N O3 0.040 g : 0.5 ml CDCl3 5-benzamidovaleric acid 
Assign. Shift(ppm)
A 10.47 B 7.75 C 7.43 D 7.39 E 6.77 F 3.41 G 2.36 J 1.66
Hz ppm Int.938.32 10.478 164 700.26 7.819 389 698.38 7.798 484 696.24 7.775 228 695.30 7.764 289 693.33 7.742 436 690.52 7.711 760 688.72 7.691 166 687.27 7.674 89 670.52 7.487 143 668.55 7.465 224 665.48 7.431 1000 664.11 7.416 948 661.38 7.385 337 659.92 7.369 324 659.07 7.359 374 658.13 7.349 498 654.80 7.312 126 653.17 7.294 149 651.89 7.279 66 650.95 7.269 65 649.33 7.251 94 606.69 6.775 149 309.41 3.455 355 303.60 3.390 376 212.34 2.371 565 210.21 2.348 245 209.61 2.341 237 208.92 2.333 227 205.93 2.300 245 155.35 1.735 298 151.76 1.695 548 148.51 1.659 845 145.01 1.620 512
in CDCl3
KBr disc
4880 A,200 M,powder
