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57-63-6

炔雌醇(57-63-6)质谱(MS)

产品名称:炔雌醇

CAS:57-63-6

分子式:C20H24O2

分子量: 296.41

InChI:InChI=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

Smiles:C[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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    Mass

    MS-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
    

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in CDCl3

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KBr disc

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nujol mull

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