3-Cyclohexylaminopropanesulfonic Acid(1135-40-6) 13C NMR
Product Name3-Cyclohexylaminopropanesulfonic Acid
CAS1135-40-6
Molecular FormulaC9H19NO3S
Molecular Weight221.32
InChIInChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKey PJWWRFATQTVXHA-UHFFFAOYSA-N
SmilesC(S(O)(=O)=O)CCNC1CCCCC1
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MassMS-NW-1981 3-cyclohexylamino-1-propanesulfonic acid C9H19NO3S (Mass of molecular ion: 221)
Source Temperature: 200 °C Sample Temperature: 250 °C Direct, 75 eV
15.0 3.7 16.0 1.3 17.0 14.6 18.0 79.6 20.0 5.1 26.0 7.9 27.0 29.4 28.0 29.8 29.0 15.8 30.0 53.2 31.0 2.1 32.0 3.3 34.0 2.0 36.0 4.1 37.0 1.3 38.0 3.2 39.0 34.4 40.0 8.2 41.0 83.5 42.0 21.5 43.0 14.1 44.0 6.7 48.0 30.2 50.0 3.5 51.0 8.6 52.0 4.6 53.0 16.0 54.0 48.9 55.0 63.9 56.0 74.2 57.0 11.2 58.0 9.7 59.0 3.0 60.0 12.2 63.0 1.7 64.0 76.4 65.0 4.1 66.0 4.0 67.0 40.9 68.0 26.1 69.0 10.5 70.0 13.6 71.0 1.7 75.0 1.1 76.0 1.1 77.0 17.4 78.0 3.9 79.0 9.4 80.0 19.5 81.0 32.8 82.0 38.5 83.0 30.5 84.0 9.3 85.0 1.2 89.0 1.2 91.0 3.1 92.0 1.7 93.0 5.0 94.0 46.0 95.0 10.1 96.0 100.0 97.0 9.6 98.0 54.4 99.0 7.7 102.0 1.2 103.0 1.4 104.0 7.8 105.0 5.7 106.0 5.9 107.0 3.0 108.0 26.7 109.0 15.6 110.0 17.1 111.0 6.1 112.0 42.1 113.0 3.6 115.0 1.5 117.0 1.3 118.0 1.5 120.0 2.6 122.0 11.4 123.0 4.7 124.0 3.1 128.0 3.6 129.0 2.1 130.0 16.5 131.0 10.0 132.0 5.7 133.0 4.9 134.0 3.8 135.0 4.2 136.0 19.2 137.0 21.4 138.0 6.1 139.0 22.5 140.0 3.7 141.0 18.0 142.0 1.8 144.0 1.0 152.0 1.3 160.0 5.8 165.0 1.3 176.0 1.1 178.0 62.0 179.0 5.7 180.0 3.4 192.0 3.2 220.0 1.0 221.0 5.2 222.0 1.0
400 MHz in D2O
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1H NMR 399.65 MHz C9 H19 N O3 S 0.037 g : 0.5 ml D2O 3-cyclohexylamino-1-propanesulfonic acid 
Assign. Shift(ppm)
A 3.127 B 3.13 C 3.011 D 2.10 E 1.84 F 1.665 G 1.33 J 1.19 THE SOLVENT PEAK SUPPRESSED.
Hz ppm Int.1293.58 3.237 527 1285.77 3.218 593 1277.83 3.198 563 1252.08 3.133 167 1210.94 3.031 610 1203.61 3.012 1000 1196.17 2.994 653 860.60 2.154 162 852.78 2.134 389 845.34 2.116 544 837.65 2.096 508 830.08 2.078 468 827.27 2.070 386 826.90 2.070 385 815.92 2.042 54 736.21 1.843 332 672.73 1.684 155 660.52 1.653 169 556.03 1.392 83 555.66 1.391 82 552.00 1.382 54 543.58 1.361 395 532.35 1.333 758 524.54 1.313 334 522.34 1.307 373 514.16 1.287 71 512.94 1.284 75 512.45 1.283 74 509.28 1.275 89 507.08 1.269 73 506.59 1.268 74 477.91 1.196 127
in D2O
KBr disc
