5635-50-7

人造雌酚(5635-50-7)質(zhì)譜(MS)

產(chǎn)品名稱:人造雌酚

CAS:5635-50-7

分子式:C18H22O2

分子量: 270.37

InChI:InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3

InChIKey: PBBGSZCBWVPOOL-UHFFFAOYSA-N

Smiles:C(C1=CC=C(O)C=C1)(CC)C(C1=CC=C(O)C=C1)CC

Mass

MS-NW-2353          
4,4'-(1,2-diethylethylene)diphenol
C18H22O2            (Mass of molecular ion:    270)

   Source Temperature: 190 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.4
      18.0       6.2
      27.0       1.2
      28.0       1.3
      39.0       2.4
      41.0       6.3
      51.0       1.1
      55.0       1.1
      65.0       1.7
      77.0       3.8
      79.0       1.4
      91.0       3.0
      95.0       1.2
     107.0      38.2
     108.0       2.9
     115.0       1.2
     119.0       1.0
     120.0       2.9
     133.0       1.8
     134.0      17.1
     135.0     100.0
     136.0      10.2
     270.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₂₂ O₂	0.038 g : 0.5 ml DMSO-d₆
4,4'-(1,2-diethylethylene)diphenol

    Assign.     Shift(ppm)

      A             9.14
      B             6.993
      C             6.727
      D             2.408
      E     *1      1.27
      F     *1      1.18
      G             0.455

     Hz     ppm     Int.

   3653.11   9.141    748
   2799.07   7.004    610
   2790.53   6.983    698
   2692.41   6.737    774
   2683.87   6.716    687
    966.95   2.420    137
    963.59   2.412    102
    961.76   2.407    106
    958.40   2.399    143
    523.68   1.311     41
    521.24   1.305     46
    516.05   1.292     67
    515.29   1.290     67
    513.76   1.286     67
    510.25   1.277     95
    502.78   1.259     89
    495.30   1.240     47
    487.98   1.222     54
    485.53   1.215     45
    480.65   1.203     76
    477.75   1.196     75
    474.40   1.188     69
    470.43   1.178     75
    467.22   1.170     54
    464.17   1.162     53
    457.00   1.144     32
    189.36   0.474    485
    182.04   0.456   1000
    174.71   0.438    447

in DMSO-d6