544-25-2

環(huán)庚三烯(544-25-2)質譜(MS)

產(chǎn)品名稱:環(huán)庚三烯

CAS:544-25-2

分子式:C7H8

分子量: 92.14

InChI:InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

InChIKey: CHVJITGCYZJHLR-UHFFFAOYSA-N

Smiles:C1CC=CC=CC=1

Mass

MS-NW-0968          
cycloheptatriene
C7H8                (Mass of molecular ion:     92)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       3.5
      37.0       1.8
      38.0       4.0
      39.0      17.1
      40.0       2.7
      41.0       1.8
      43.0       1.3
      45.0       2.9
      45.5       1.2
      46.0       1.5
      50.0       4.0
      51.0       6.6
      52.0       2.3
      53.0       1.7
      61.0       1.9
      62.0       3.7
      63.0       8.3
      64.0       1.9
      65.0      19.7
      66.0       3.3
      77.0       1.9
      89.0       3.6
      90.0       1.1
      91.0     100.0
      92.0      47.5
      93.0       3.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₈	0.05 ml : 0.5 ml CDCl₃
cycloheptatriene

    Assign.     Shift(ppm)

      A             6.583
      B             6.184
      C             5.355
      D             2.242

     Hz     ppm     Int.

   2642.70   6.613     51
   2641.36   6.610     34
   2641.11   6.609     34
   2634.89   6.593    382
   2634.16   6.592    541
   2633.42   6.590    375
   2632.32   6.587    411
   2631.59   6.585    654
   2630.62   6.583    636
   2629.76   6.581    378
   2628.66   6.578    374
   2627.93   6.576    537
   2627.20   6.574    349
   2619.38   6.555     46
   2479.00   6.203    305
   2478.64   6.203    306
   2476.07   6.196    355
   2472.78   6.188    271
   2472.41   6.187    277
   2469.73   6.180    320
   2467.16   6.174    328
   2466.31   6.172    351
   2463.50   6.165    289
   2151.12   5.383    232
   2145.02   5.368    383
   2144.29   5.366    446
   2143.55   5.364    284
   2142.33   5.361    244
   2141.72   5.359    205
   2137.45   5.349    262
   2135.38   5.344    408
   2134.89   5.342    351
   2128.66   5.327    211
   2128.05   5.325    182
    902.95   2.260    596
    899.41   2.251     95
    896.24   2.243   1000
    892.70   2.234     80
    889.40   2.226    582
    886.11   2.218     36

in CDCl3