對氰基苯乙酮(1443-80-7)質(zhì)譜(MS)
InChI:InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
InChIKey: NLPHXWGWBKZSJC-UHFFFAOYSA-N
Smiles:C(#N)C1=CC=C(C(C)=O)C=C1
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Mass
MS-NW-6192
p-acetylbenzonitrile
C9H7NO (Mass of molecular ion: 145)
Source Temperature: 240 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
15.0 2.9
27.0 1.4
37.0 1.2
38.0 1.3
39.0 2.0
42.0 1.5
43.0 18.0
49.0 1.0
50.0 6.5
51.0 7.8
52.0 1.7
62.0 1.3
63.0 1.9
64.0 1.1
65.0 1.1
74.0 2.8
75.0 10.2
76.0 7.1
89.0 1.1
102.0 47.6
103.0 5.1
130.0 100.0
131.0 9.6
145.0 17.2
146.0 1.9
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C9 H7 N O
|
0.042 g : 0.5 ml CDCl3
|
| p-acetylbenzonitrile
|
 |
Assign. Shift(ppm)
A 8.060
B 7.791
C 2.659
|
Hz ppm Int.
3227.29 8.076 39
3225.83 8.072 241
3225.22 8.071 159
3223.88 8.067 86
3219.12 8.055 92
3217.65 8.052 180
3217.16 8.050 262
3215.58 8.046 54
3119.51 7.806 52
3118.04 7.802 270
3117.43 7.801 188
3115.97 7.797 94
3111.21 7.785 83
3109.86 7.782 147
3109.25 7.780 247
3107.79 7.777 44
1065.80 2.667 33
1062.99 2.660 1000
1059.81 2.652 31
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| 1H NMR |
89.56 MHz |
| C9 H7 N O
|
0.041 g : 0.5 ml CDCl3
|
| p-acetylbenzonitrile
|
|
Assign. Shift(ppm)
A 8.042
B 7.788
C 2.650
|
Hz ppm Int.
725.94 8.106 100
725.19 8.098 61
724.00 8.084 41
719.38 8.033 52
717.19 8.008 182
715.94 7.994 44
701.88 7.837 37
700.63 7.824 182
698.44 7.799 56
693.81 7.747 38
692.63 7.734 59
691.88 7.726 102
237.44 2.652 1000