對硝基苯甲腈(619-72-7)質(zhì)譜(MS)
InChI:InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
InChIKey: NKJIFDNZPGLLSH-UHFFFAOYSA-N
Smiles:C(#N)C1=CC=C([N+]([O-])=O)C=C1
-
Mass
MS-NW-4610
p-nitrobenzonitrile
C7H4N2O2 (Mass of molecular ion: 148)
Source Temperature: 270 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
27.0 3.5
28.0 1.4
30.0 31.3
37.0 3.8
38.0 3.4
39.0 4.3
49.0 2.2
50.0 14.8
51.0 20.3
52.0 4.7
61.0 1.4
62.0 2.6
63.0 5.0
64.0 4.0
73.0 1.6
74.0 5.9
75.0 30.1
76.0 18.4
77.0 1.3
90.0 22.9
91.0 1.9
99.0 1.8
100.0 1.4
101.0 1.2
102.0 100.0
103.0 8.1
118.0 8.3
132.0 1.9
148.0 44.4
149.0 4.0
parameter in acetone
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C7 H4 N2 O2
|
5 mol% in acetone
|
| p-nitrobenzonitrile
|
 |
Parameter ppm Hz
D(A) 8.15
D(B) 8.45
J(A,A') 2.7
J(A,B) 8.6
J(A,B') 0.4
J(A',B) 0.4
J(A',B') 8.6
J(B,B') 1.7
DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
|
Hz ppm Int.
2542.04 8.473 109
2539.72 8.466 827
2537.69 8.459 301
2532.76 8.443 335
2530.69 8.436 999
2528.41 8.428 144
2451.59 8.172 144
2449.32 8.164 1000
2447.24 8.157 334
2442.32 8.141 301
2440.28 8.134 827
2437.96 8.127 109
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| 1H NMR |
89.56 MHz |
| C7 H4 N2 O2
|
0.048 g : 0.5 ml CDCl3
|
| p-nitrobenzonitrile
|
|
Assign. Shift(ppm)
A 8.369
B 7.923
|
Hz ppm Int.
756.88 8.452 73
754.81 8.428 617
752.75 8.405 211
750.25 8.378 25
747.94 8.352 243
745.81 8.328 901
743.81 8.306 148
715.19 7.986 141
713.25 7.964 1000
711.06 7.940 270
709.00 7.917 27
706.25 7.886 214
704.19 7.863 633
702.13 7.840 85
REACTION WITH TERT-BUTYL-MGCL
ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF
ANION RADICAL(13C), ELECTRORED. IN DMF