229-87-8

菲啶(229-87-8)質(zhì)譜(MS)

產(chǎn)品名稱:菲啶

CAS:229-87-8

分子式:C13H9N

分子量: 179.22

InChI:InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H

InChIKey: RDOWQLZANAYVLL-UHFFFAOYSA-N

Smiles:C1C2C(=NC=C3C=2C=CC=C3)C=CC=1

Mass

MS-NW-8646          
phenanthridine
C13H9N              (Mass of molecular ion:    179)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      17.0       1.0
      18.0       5.4
      39.0       1.3
      50.0       1.7
      51.0       1.9
      62.0       1.4
      63.0       5.9
      74.0       1.9
      75.0       4.4
      75.5       2.6
      76.0      11.0
      76.5       1.5
      77.0       1.2
      87.0       1.0
      89.0       2.2
      89.5       5.6
      99.0       1.1
     125.0       1.3
     126.0       2.5
     127.0       1.1
     150.0       4.8
     151.0      11.3
     152.0       8.9
     153.0       4.4
     177.0       4.5
     178.0      17.1
     179.0     100.0
     180.0      14.4
     181.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₉ N	0.036 g : 0.5 ml CDCl₃
phenanthridine

    Assign.     Shift(ppm)

      A             9.256
      B             8.537
      C             8.517
      D             8.188
      E             7.987
      F             7.880
      G             7.723
      J             7.65
      K             7.64
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   3699.49   9.257    768
   3416.29   8.549    520
   3407.59   8.527   1000
   3400.73   8.510    497
   3399.35   8.506    500
   3277.28   8.201    468
   3276.06   8.198    493
   3269.04   8.180    515
   3267.97   8.178    530
   3196.72   7.999    458
   3196.11   7.998    476
   3188.78   7.979    520
   3188.17   7.978    535
   3126.22   7.823    298
   3124.85   7.819    308
   3119.05   7.805    420
   3117.83   7.802    640
   3116.61   7.799    346
   3110.81   7.784    379
   3109.44   7.781    365
   3095.70   7.747    266
   3094.18   7.743    284
   3088.68   7.729    446
   3087.31   7.726    571
   3086.09   7.722    320
   3080.60   7.709    401
   3079.07   7.705    394
   3066.71   7.674    426
   3065.64   7.671    451
   3063.20   7.665    412
   3061.68   7.661    436
   3058.78   7.654    705
   3057.86   7.652    516
   3056.03   7.647    352
   3054.81   7.644    594
   3053.59   7.641    445
   3051.76   7.637    343
   3050.69   7.634    336
   3047.94   7.627    267
   3046.57   7.624    256

in CDCl3