4-硝基苯胺(100-01-6)質(zhì)譜(MS)
InChI:InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKey: TYMLOMAKGOJONV-UHFFFAOYSA-N
Smiles:C1(N)=CC=C([N+]([O-])=O)C=C1
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Mass
MS-NW-1703
p-nitroaniline
C6H6N2O2 (Mass of molecular ion: 138)
Source Temperature: 190 °C
Sample Temperature: 120 °C
Direct, 75 eV
15.0 1.0
18.0 2.5
26.0 2.1
27.0 3.5
28.0 10.7
30.0 9.4
37.0 4.7
38.0 10.8
39.0 37.2
40.0 4.2
41.0 12.4
42.0 3.9
44.0 1.2
49.0 1.0
50.0 5.0
51.0 5.4
52.0 14.5
53.0 9.8
54.0 4.2
61.0 3.6
62.0 7.0
63.0 15.4
64.0 11.5
65.0 100.0
66.0 12.2
74.0 2.0
75.0 1.4
79.0 1.5
80.0 18.7
81.0 1.3
90.0 1.6
91.0 4.7
92.0 41.9
93.0 3.0
108.0 44.9
109.0 3.2
122.0 3.3
138.0 73.5
139.0 5.5
parameter in acetone
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H6 N2 O2
|
9 mol% in acetone
|
| p-nitroaniline
|
 |
Parameter ppm Hz
D(A) 8.02
D(B) 6.76
J(A,A') 3.0
J(A,B) 8.9
J(A,B') 0.3
J(A',B) 0.3
J(A',B') 8.9
J(B,B') 2.3
D(C) 5.97
DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
|
Hz ppm Int.
2413.75 8.046 35
2410.67 8.036 319
2408.48 8.028 108
2403.66 8.012 111
2401.45 8.005 335
2398.37 7.995 37
2035.64 6.785 37
2032.56 6.775 335
2030.37 6.768 111
2025.55 6.752 108
2023.35 6.744 320
2020.26 6.734 35
1790.99 5.970 1000
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| 1H NMR |
89.56 MHz |
| C6 H6 N2 O2
|
0.041 g : 0.5 ml CDCl3
|
| p-nitroaniline
|
|
Assign. Shift(ppm)
A 7.972
B 6.71
C 6.64
|
Hz ppm Int.
722.06 8.063 77
718.94 8.028 609
716.94 8.006 178
715.13 7.985 44
711.75 7.948 227
709.75 7.925 693
706.56 7.890 80
601.94 6.722 403
598.94 6.688 1000
596.81 6.664 318
591.75 6.608 262
589.69 6.585 700
586.50 6.549 96
582.38 6.503 26
581.88 6.498 26
580.94 6.487 23
580.56 6.483 23
ANION RADICAL(13C), ELECTRORED. IN DMF