Ethinyl Estradiol(57-63-6) MS
Product NameEthinyl Estradiol
CAS57-63-6
Molecular FormulaC20H24O2
Molecular Weight296.41
InChIInChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/s3
InChIKey BFPYWIDHMRZLRN-CNWXAJSBNA-N
SmilesC[C@]12CC[C@]3([H])C4C=CC(O)=CC=4CC[C@@]3([H])[C@]1([H])CC[C@@]2(O)C#C |&1:1,4,15,17,21,r|
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MassMS-NW-9235 17alpha-ethynyl-1,3,5(10)-estratriene-3,17beta-diol C20H24O2 (Mass of molecular ion: 296)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 2.5 18.0 13.6 26.0 2.1 27.0 1.2 28.0 1.0 29.0 1.0 39.0 2.0 41.0 4.5 43.0 2.6 51.0 1.0 53.0 3.8 55.0 5.0 65.0 2.0 67.0 3.4 68.0 1.9 69.0 2.1 77.0 4.8 78.0 1.0 79.0 4.6 81.0 3.7 91.0 6.2 92.0 1.2 93.0 2.5 95.0 2.2 97.0 1.6 103.0 2.0 105.0 4.8 107.0 7.3 108.0 2.0 109.0 1.0 115.0 5.4 116.0 2.4 117.0 3.1 119.0 1.9 120.0 2.7 121.0 4.7 122.0 1.0 123.0 1.0 124.0 9.7 125.0 1.1 127.0 4.1 128.0 3.1 129.0 2.4 131.0 6.9 132.0 3.1 133.0 19.9 134.0 3.0 135.0 1.2 136.0 6.3 137.0 2.5 141.0 3.1 143.0 1.0 144.0 6.0 145.0 13.3 146.0 10.2 147.0 5.2 150.0 1.2 152.0 1.0 153.0 1.1 157.0 10.0 158.0 8.6 159.0 17.3 160.0 36.2 161.0 6.7 165.0 1.2 169.0 1.0 170.0 2.4 171.0 5.4 172.0 11.4 173.0 6.0 174.0 1.3 181.0 1.1 183.0 2.6 184.0 2.1 185.0 6.7 186.0 4.4 187.0 1.0 195.0 1.6 196.0 1.4 197.0 3.1 198.0 2.6 199.0 4.2 200.0 3.3 208.0 1.5 209.0 2.0 210.0 2.4 211.0 6.3 212.0 2.6 213.0 100.0 214.0 17.0 215.0 3.4 221.0 1.2 223.0 1.1 224.0 2.1 225.0 1.8 226.0 4.2 227.0 1.8 228.0 14.6 229.0 2.6 235.0 1.2 236.0 1.5 237.0 1.4 239.0 4.1 240.0 1.1 249.0 1.1 250.0 3.5 253.0 1.3 263.0 1.6 268.0 3.1 270.0 4.4 278.0 2.1 279.0 1.0 296.0 54.8 297.0 12.0 298.0 1.6
in CDCl3
KBr disc
nujol mull
