環(huán)己烯基二茂鐵(33183-07-2)質(zhì)譜(MS)

產(chǎn)品名稱:環(huán)己烯基二茂鐵

CAS:33183-07-2

分子式:C16H9Fe

分子量: 257.09

InChI:InChI=1S/C11H13.C5H5.Fe/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-2-4-5-3-1;/h4-6,8-9H,1-3,7H2;1-5H;

InChIKey: BHMUBOQPHPRLHZ-UHFFFAOYSA-N

Smiles:[C]1([CH][CH][CH][CH]1)C1=CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe] |^1:0,1,2,3,4,11,12,13,14,15|

Mass

MS-IW-4169          
(1-cyclohexenyl)ferrocene
C16H18Fe            (Mass of molecular ion:    266)

   Source Temperature: 130 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      56.0       6.8
     115.0       2.7
     116.0       1.3
     121.0       7.7
     122.0       1.2
     125.5       2.3
     128.0       1.4
     133.0       1.1
     134.0       1.7
     141.0       2.7
     142.0       2.2
     171.0       1.1
     172.0       4.0
     186.0       1.9
     196.0       2.8
     197.0       2.5
     198.0       6.4
     199.0       2.6
     200.0       1.1
     212.0       1.4
     223.0       1.0
     236.0       1.8
     237.0       1.1
     238.0      13.0
     239.0       2.3
     262.0       4.2
     263.0       2.0
     264.0       8.4
     265.0       3.8
     266.0     100.0
     267.0      19.9
     268.0       2.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆ H₁₈ Fe	0.034 g : 0.5 ml CDCl₃
(1-cyclohexenyl)ferrocene

    Assign.     Shift(ppm)

      A             5.886
      B             4.312
      C             4.147
      D             4.077
      E             2.318
      F             2.039
      G             1.736
      J             1.633

     Hz     ppm     Int.

   2356.45   5.897     33
   2354.25   5.891     44
   2352.54   5.887     62
   2350.83   5.883     45
   2348.63   5.877     34
   1725.34   4.318    134
   1723.51   4.313    208
   1721.68   4.308    153
   1659.42   4.153    151
   1657.47   4.148    211
   1655.64   4.143    144
   1629.64   4.078   1000
    934.33   2.338     36
    932.25   2.333     44
    930.30   2.328     50
    928.22   2.323     74
    926.39   2.319     76
    924.32   2.313     56
    922.12   2.308     49
    920.29   2.303     44
    820.43   2.053     56
    817.99   2.047     70
    816.41   2.043     59
    814.21   2.038     74
    811.89   2.032     58
    808.11   2.023     36
    700.68   1.754     50
    697.39   1.746     48
    695.07   1.740     73
    691.41   1.731     51
    689.21   1.725     72
    683.11   1.710     31
    663.70   1.661     32
    657.84   1.647     74
    655.64   1.641     53
    651.98   1.632     73
    649.66   1.626     49
    646.48   1.618     48

in CDCl3