77174-66-4

盐酸氯康唑(77174-66-4)质谱(MS)

产品名称:盐酸氯康唑

CAS:77174-66-4

分子式:C18H16Cl2N2O

分子量: 347.23844

InChI:InChI=1S/C18H15ClN2O.ClH/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15;/h2-11,13H,1,12H2;1H

InChIKey: LWJUIYYIILPRRI-UHFFFAOYSA-N

Smiles:C1(C=CC=CC=1OCC1C=CC=C(Cl)C=1)C(=C)N1C=NC=C1.Cl

Mass

MS-IW-4290          
1-(2-(3-chlorobenzyloxy)-alpha-methylenebenzyl)imidazole hydrochloride
C18H15ClN2O HCl     (Mass of molecular ion:    310)

   Source Temperature: 190 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      27.0       1.2
      28.0       2.4
      36.0       2.4
      38.0       1.2
      39.0       4.3
      40.0       2.2
      41.0       3.3
      50.0       1.2
      51.0       3.4
      52.0       1.2
      62.0       1.2
      63.0       7.2
      64.0       2.5
      65.0       2.6
      68.0       6.2
      69.0       2.8
      75.0       2.1
      76.0       1.9
      77.0       4.5
      78.0       1.0
      81.0       1.7
      89.0      25.4
      90.0      14.8
      91.0      11.6
      92.0       1.2
      99.0       6.1
     101.0       2.9
     102.0       2.6
     103.0       5.2
     104.0       1.2
     115.0       1.5
     116.0       1.2
     118.0      16.0
     119.0       5.2
     120.0       1.1
     125.0      99.6
     126.0      10.1
     127.0      32.8
     128.0       4.5
     129.0       1.3
     130.0      12.5
     131.0       7.0
     132.0       1.1
     144.0       1.5
     146.0       4.8
     147.0       1.0
     149.0       1.0
     156.0       4.2
     157.0      15.5
     158.0       8.4
     159.0       1.6
     165.0       6.2
     166.0       1.1
     167.0       2.1
     168.0       1.5
     171.0       1.6
     172.0       2.1
     178.0       2.1
     179.0       1.9
     184.0       3.7
     185.0     100.0
     186.0      13.6
     187.0       1.1
     191.0       4.5
     192.0       3.5
     193.0       7.8
     194.0       1.8
     195.0       2.1
     199.0       1.9
     207.0       2.8
     208.0       1.6
     215.0       1.6
     217.0       1.3
     241.0       1.8
     242.0      10.8
     243.0      23.3
     244.0       7.2
     245.0       7.8
     246.0       1.4
     268.0       2.2
     281.0       1.9
     282.0       3.9
     283.0       4.8
     284.0       1.9
     285.0       1.4
     293.0       2.2
     295.0       3.3
     309.0      32.7
     310.0      78.9
     311.0      26.7
     312.0      27.3
     313.0       5.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₈ H₁₅ Cl N₂ O	0.032 g : 0.5 ml CDCl₃
1-(2-(3-chlorobenzyloxy)-alpha-methylenebenzyl)imidazole hydrochloride

    Assign.     Shift(ppm)

      A             8.617
      B             7.502
      C             7.410
      D             7.388
      E             7.335
      F             7.307
      G             7.279
      J             7.109
      K             7.074
      L             7.00
      M             6.99
      N     *1      5.861
      P     *1      5.521
      Q             4.919
     
     ASSIGNED BY H-H AND C-H COSY.
     J(A,D)=J(A,F)=1.3HZ
     J(B,C)=1.8HZ
     J(B,J)=7.6HZ
     J(B,M)=8.4HZ
     J(C,J)=7.6HZ
     J(N,P)=2.2HZ

     Hz     ppm     Int.

   3443.73   8.617    347
   3442.38   8.614    222
   3007.57   7.526    122
   3005.74   7.521    135
   3000.00   7.507    163
   2999.15   7.505    179
   2998.29   7.503    192
   2997.44   7.501    189
   2991.70   7.486    150
   2989.87   7.482    165
   2966.31   7.423    228
   2964.60   7.418    217
   2958.74   7.404    279
   2957.03   7.400    253
   2954.22   7.393    218
   2952.51   7.388    314
   2951.05   7.385    229
   2940.80   7.359    143
   2933.11   7.340    328
   2925.29   7.320    292
   2921.88   7.312    229
   2920.17   7.307    334
   2918.46   7.303    206
   2913.45   7.291    177
   2912.23   7.287    220
   2911.38   7.285    219
   2910.16   7.282    196
   2905.40   7.270    101
   2904.17   7.267    107
   2903.32   7.265    126
   2902.10   7.262     99
   2849.00   7.129    172
   2848.02   7.127    191
   2841.55   7.111    304
   2840.58   7.108    334
   2833.98   7.092    151
   2833.01   7.089    160
   2828.98   7.079    213
   2827.27   7.075    344
   2825.68   7.071    209
   2803.34   7.015    261
   2802.73   7.013    271
   2796.39   6.998    224
   2795.04   6.994    350
   2790.53   6.983    129
   2788.94   6.979    181
   2343.51   5.864    420
   2341.31   5.859    434
   2207.76   5.525    331
   2205.69   5.520    329
   1966.06   4.920   1000

in CDCl3