對甲基苯酚(106-44-5)質(zhì)譜(MS)
InChI:InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
Smiles:C1(O)=CC=C(C)C=C1
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Mass
MS-NW-6139
p-cresol
C7H8O (Mass of molecular ion: 108)
Source Temperature: 250 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
18.0 3.0
26.0 1.6
27.0 7.2
29.0 1.1
37.0 1.2
38.0 2.5
39.0 8.5
40.0 1.4
43.0 1.1
49.0 1.0
50.0 5.0
51.0 8.7
52.0 4.5
53.0 7.1
53.5 1.0
54.0 3.2
55.0 2.5
62.0 1.6
63.0 3.5
65.0 2.1
66.0 1.0
77.0 18.6
78.0 4.4
79.0 16.1
80.0 6.8
81.0 1.5
89.0 1.9
90.0 8.1
91.0 4.1
107.0 93.4
108.0 100.0
109.0 7.8
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C7 H8 O
|
0.048 g : 0.5 ml CDCl3
|
| p-cresol
|
 |
Assign. Shift(ppm)
A 7.002
B 6.721
C 5.20
D 2.254
|
Hz ppm Int.
635.75 7.099 24
633.00 7.068 150
632.38 7.061 169
630.81 7.044 73
630.13 7.036 59
626.63 6.997 70
626.00 6.990 80
624.31 6.971 308
623.69 6.964 279
621.75 6.943 52
621.13 6.936 46
607.81 6.787 56
605.13 6.757 433
602.88 6.732 113
598.69 6.685 82
596.56 6.662 231
593.63 6.629 27
465.94 5.203 156
201.88 2.255 1000
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| 1H NMR |
399.65 MHz |
| C7 H8 O
|
20.4 mg : 0.5 ml CDCl3
|
| p-cresol
|
|
Assign. Shift(ppm)
A 7.028
B 6.731
C 5.10
D 2.267
|
Hz ppm Int.
2813.72 7.041 224
2812.99 7.039 252
2812.38 7.038 156
2811.52 7.035 97
2810.79 7.034 77
2807.25 7.025 81
2806.52 7.023 101
2805.79 7.021 169
2805.05 7.019 292
2804.44 7.018 264
2802.25 7.012 38
2801.51 7.010 34
2696.78 6.748 38
2693.85 6.741 386
2691.65 6.736 115
2687.38 6.725 107
2685.42 6.720 314
2682.37 6.712 37
2036.25 5.096 404
906.01 2.268 1000