1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride(52605-52-4) MS
Molecular FormulaC13H19Cl3N2
Molecular Weight309.66
InChIInChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H
InChIKey JVLRNANYLVRULL-UHFFFAOYSA-N
SmilesClC1=CC=CC(N2CCN(CCCCl)CC2)=C1.Cl
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MassMS-KW-0573 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride C13H18Cl2N2 HCl (Mass of molecular ion: 272)
Source Temperature: 190 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 1.6 18.0 2.8 27.0 2.5 28.0 7.1 29.0 2.1 30.0 2.1 35.0 2.6 36.0 25.7 38.0 8.6 39.0 2.0 41.0 9.6 42.0 24.2 43.0 18.4 44.0 1.6 50.0 1.0 51.0 2.1 54.0 2.4 55.0 2.5 56.0 13.1 57.0 2.6 63.0 1.1 68.0 1.4 69.0 2.0 70.0 42.5 71.0 3.7 75.0 4.7 76.0 1.4 77.0 4.2 82.0 1.5 83.0 1.0 84.0 3.2 87.0 2.6 89.0 1.1 96.0 1.8 98.0 16.4 99.0 1.6 104.0 3.2 104.5 11.4 105.0 5.0 105.5 3.8 106.0 4.2 108.0 1.0 111.0 9.1 112.0 1.6 113.0 3.1 117.0 1.8 118.0 4.9 119.0 1.0 120.0 2.8 125.0 4.3 127.0 1.7 130.0 1.3 131.0 1.3 132.0 18.5 133.0 1.9 134.0 5.9 138.0 11.2 139.0 17.8 140.0 10.1 141.0 6.1 142.0 2.2 153.0 2.3 154.0 3.6 155.0 1.2 156.0 1.2 166.0 15.9 167.0 3.7 168.0 6.6 169.0 1.3 181.0 5.6 183.0 1.8 194.0 3.7 195.0 1.8 196.0 1.6 207.0 2.4 208.0 1.0 209.0 100.0 210.0 13.4 211.0 32.3 212.0 4.2 236.0 1.3 237.0 1.1 257.0 1.2 271.0 1.6 272.0 29.2 273.0 5.3 274.0 18.6 275.0 3.0 276.0 3.2 316.0 1.0 318.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C13H18Cl2N2 HCl 0.041 g : 0.5 ml DMSO-d6 1-(m-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride 
Assign. Shift(ppm)
A 11.6 B 7.264 C 7.056 D 6.966 E 6.875 F 3.874 G 3.776 J 3.556 K 3.25 L 3.147 M 2.285 assigned by C-H COSY
Hz ppm Int.4626.00 11.572 81 2912.73 7.286 348 2904.49 7.266 635 2896.43 7.245 440 2822.79 7.061 355 2820.59 7.056 617 2818.39 7.050 415 2789.63 6.978 317 2787.62 6.973 281 2781.21 6.957 267 2779.38 6.953 247 2752.63 6.886 364 2751.35 6.883 348 2744.94 6.867 320 2743.47 6.863 322 1555.01 3.890 208 1542.74 3.859 236 1515.99 3.793 533 1509.58 3.776 1000 1503.17 3.760 542 1427.33 3.571 211 1416.16 3.543 245 1320.36 3.303 149 1303.14 3.260 360 1295.81 3.242 464 1287.75 3.222 287 1257.89 3.147 184 927.26 2.320 128 920.84 2.304 286 912.78 2.284 294 905.09 2.264 268 898.68 2.248 110
in DMSO-d6
KBr disk
Nujol
