HEXACYCLEN TRISULFATE(56187-09-8) MS
Product NameHEXACYCLEN TRISULFATE
CAS56187-09-8
Molecular FormulaC12H36N6O12S3
Molecular Weight552.64
InChIInChI=1S/C12H30N6.3H2O4S/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;3*1-5(2,3)4/h13-18H,1-12H2;3*(H2,1,2,3,4)
InChIKey UXVDKNLOZWKLJC-UHFFFAOYSA-N
SmilesS(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.C1NCCNCCNCCNCCNCCNC1
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MassMS-NW-6544 1,4,7,10,13,16-hexaazacyclooctadecane trisulfate C12H30N6 3H2O4S (Mass of molecular ion: 258)
Source Temperature: 230 °C Sample Temperature: 270 °C Direct, 75 eV
20.0 1.2 24.0 1.1 25.0 1.7 26.0 11.6 27.0 17.4 28.0 35.7 29.0 8.7 30.0 29.9 31.0 1.1 32.0 39.1 33.0 26.4 34.0 75.2 35.0 2.1 36.0 4.3 37.0 1.0 38.0 3.7 39.0 6.6 40.0 11.3 41.0 19.1 42.0 27.9 43.0 11.7 44.0 26.6 45.0 10.0 46.0 3.4 47.0 1.3 48.0 51.7 50.0 2.7 51.0 5.7 52.0 13.5 53.0 12.7 54.0 10.3 55.0 16.2 56.0 40.0 57.0 8.3 58.0 10.4 59.0 19.0 60.0 9.1 61.0 1.6 62.0 1.0 64.0 100.0 65.0 3.6 66.0 5.9 67.0 5.4 68.0 17.5 69.0 7.0 70.0 10.8 71.0 5.4 72.0 9.8 73.0 7.4 74.0 1.9 75.0 1.5 76.0 15.9 77.0 2.2 78.0 3.1 79.0 7.7 80.0 13.1 81.0 8.1 82.0 6.7 83.0 8.8 84.0 13.0 85.0 12.8 86.0 4.7 87.0 7.4 88.0 1.4 91.0 1.3 92.0 1.9 93.0 6.3 94.0 5.4 95.0 6.2 96.0 3.2 97.0 6.7 98.0 3.4 99.0 15.0 100.0 5.9 101.0 4.9 102.0 21.0 103.0 7.1 104.0 2.9 105.0 3.2 106.0 7.6 107.0 9.5 108.0 4.6 109.0 4.4 110.0 7.4 111.0 11.8 112.0 11.1 113.0 4.1 114.0 1.1 115.0 4.5 116.0 2.9 117.0 1.5 118.0 2.0 119.0 5.2 120.0 4.3 121.0 2.8 122.0 4.1 123.0 1.7 124.0 5.7 125.0 3.7 126.0 6.1 127.0 14.3 128.0 22.6 129.0 10.7 130.0 3.8 131.0 2.1 132.0 3.9 133.0 4.3 134.0 6.2 135.0 6.4 136.0 6.1 137.0 3.8 138.0 5.0 139.0 2.8 140.0 1.2 141.0 1.3 142.0 1.9 143.0 1.2 144.0 1.1 145.0 1.5 146.0 1.8 147.0 2.1 148.0 1.4 149.0 4.1 150.0 1.9 151.0 5.6 152.0 3.4 153.0 5.0 154.0 2.2 155.0 1.3 158.0 2.8 159.0 11.9 160.0 25.7 161.0 10.7 162.0 10.1 163.0 2.3 164.0 2.0 165.0 1.3 166.0 1.5 167.0 2.9 168.0 1.7 169.0 1.8 170.0 2.3 171.0 2.5 172.0 1.0 173.0 1.6 174.0 1.2 175.0 1.3 176.0 1.8 177.0 1.9 178.0 1.9 179.0 1.7 185.0 1.8 186.0 1.1 187.0 1.9 188.0 1.8 189.0 1.0 190.0 1.5 192.0 1.3 194.0 1.5 196.0 1.5 197.0 1.1 202.0 1.4 203.0 1.6 209.0 1.1 210.0 1.2 211.0 1.3 212.0 1.5 213.0 1.1 214.0 2.0 227.0 1.0 228.0 1.3 230.0 5.8 231.0 1.3 234.0 1.0 239.0 1.0 242.0 1.0
KBr disc
nujol mull
