5-氟-2-硝基甲苯(446-33-3)質(zhì)譜(MS)
InChI:InChI=1S/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
InChIKey: JHFOWEGCZWLHNW-UHFFFAOYSA-N
Smiles:C1([N+]([O-])=O)=CC=C(F)C=C1C
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Mass
MS-NW-5445
5-fluoro-2-nitrotoluene
C7H6FNO2 (Mass of molecular ion: 155)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
18.0 1.0
27.0 1.4
28.0 4.4
29.0 1.6
30.0 3.5
31.0 3.1
33.0 1.1
37.0 1.7
38.0 2.6
39.0 9.8
50.0 5.5
51.0 8.1
52.0 1.5
56.0 1.5
57.0 17.1
58.0 1.1
59.0 5.6
61.0 2.4
62.0 5.9
63.0 14.2
64.0 2.0
68.0 1.6
69.0 1.8
70.0 2.6
71.0 1.3
74.0 2.3
75.0 3.8
76.0 1.0
77.0 7.6
81.0 6.9
82.0 6.2
83.0 71.9
84.0 7.8
85.0 1.4
86.0 1.5
87.0 1.3
89.0 6.6
90.0 6.9
94.0 1.7
95.0 7.4
96.0 4.8
97.0 4.1
105.0 1.1
107.0 17.2
108.0 7.5
109.0 34.6
110.0 30.3
111.0 6.4
125.0 1.5
138.0 100.0
139.0 9.2
155.0 12.5
156.0 1.1
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C7 H6 F N O2
|
0.05 ml : 0.5 ml CDCl3
|
| 5-fluoro-2-nitrotoluene
|
 |
Assign. Shift(ppm)
A 8.060
B 7.04
C 7.04
D 2.625
|
Hz ppm Int.
3229.25 8.081 37
3228.03 8.078 77
3226.56 8.074 61
3222.90 8.065 86
3220.21 8.058 82
3218.63 8.054 84
3217.41 8.051 39
3215.94 8.047 36
3213.13 8.040 86
2819.70 7.056 220
2819.09 7.054 232
2818.48 7.053 148
2817.63 7.051 87
2814.58 7.043 31
2813.96 7.042 35
2811.40 7.035 265
2809.33 7.030 114
2808.59 7.028 120
2804.32 7.017 78
2803.83 7.016 79
2801.51 7.010 41
2801.03 7.009 39
1049.19 2.626 1000
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| 1H NMR |
89.56 MHz |
| C7 H6 F N O2
|
0.04 ml : 0.5 ml CDCl3
|
| 5-fluoro-2-nitrotoluene
|
|
Assign. Shift(ppm)
A 8.05
B 7.03
C 7.02
D 2.626
|
Hz ppm Int.
728.94 8.140 65
723.75 8.082 76
719.19 8.031 105
713.88 7.971 93
636.44 7.107 135
635.81 7.100 167
635.06 7.091 113
634.31 7.083 63
633.56 7.075 80
632.88 7.067 79
632.25 7.060 50
631.75 7.054 46
631.13 7.048 38
628.88 7.022 124
628.38 7.017 117
627.69 7.009 77
627.00 7.001 105
626.31 6.994 109
624.69 6.976 79
624.00 6.968 82
622.38 6.950 37
621.81 6.943 70
621.25 6.937 71
235.19 2.627 1000