2,4-喹唑啉二酮(86-96-4)质谱(MS)
InChI:InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N
Smiles:N1C2=C(C=CC=C2)C(=O)NC1=O
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Mass
MS-NW-6285
2,4(1H,3H)-quinazolinedione
C8H6N2O2 (Mass of molecular ion: 162)
Source Temperature: 190 °C
Sample Temperature: 170 °C
Direct, 75 eV
18.0 2.7
28.0 1.8
37.0 3.8
38.0 6.4
39.0 6.8
40.0 1.2
41.0 2.4
43.0 1.1
44.0 1.7
44.5 1.5
45.5 5.0
50.0 4.2
51.0 2.8
52.0 5.5
53.0 1.2
59.5 3.1
61.0 2.1
62.0 4.3
63.0 14.6
64.0 18.0
65.0 4.6
67.0 2.3
70.0 1.1
74.0 1.4
75.0 1.3
76.0 2.3
77.0 1.0
81.0 1.4
89.0 1.3
90.0 8.2
91.0 12.0
92.0 47.4
93.0 3.3
106.0 1.4
116.0 1.8
118.0 1.3
119.0 86.2
120.0 7.7
133.0 1.4
144.0 4.3
162.0 100.0
163.0 9.6
400 MHz in DMSO-d6
parameter in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C8 H6 N2 O2
|
0.039 g : 0.5 ml DMSO-d6
|
| 2,4(1H,3H)-quinazolinedione
|
 |
Assign. Shift(ppm)
A 11.3
B 7.931
C 7.665
D 7.209
E 7.207
|
Hz ppm Int.
4501.32 11.264 267
3175.01 7.945 676
3173.36 7.941 731
3169.33 7.931 107
3166.77 7.924 753
3165.48 7.921 759
3072.25 7.688 356
3070.60 7.684 374
3068.04 7.677 50
3064.74 7.669 533
3064.01 7.667 641
3062.54 7.664 507
3056.68 7.649 443
3055.22 7.645 437
2887.80 7.226 649
2885.60 7.221 874
2884.51 7.218 869
2880.66 7.208 1000
2877.36 7.200 777
2876.45 7.198 793
2873.52 7.191 533
2872.60 7.188 395
2868.57 7.178 33
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| 1H NMR |
300 MHz |
| C8 H6 N2 O2
|
in DMSO-d6
|
| 2,4(1H,3H)-quinazolinedione
|
|
Parameter ppm Hz
D(A) 7.90
D(B) 7.16
D(C) 7.63
D(D) 7.18
J(A,B) 7.9
J(A,C) 1.5
J(A,D) 0.0
J(B,C) 7.5
J(B,D) 1.0
J(C,D) 8.0
D(E) 11.23
D(F) 11.01
KHALIFE-EL-SALEH,M. ET AL. BULL.SOC.CHIM.FR. 1974, 1667
|
Hz ppm Int.
3369.01 11.230 1000
3302.99 11.010 1000
2374.73 7.916 259
2373.27 7.911 269
2366.97 7.890 274
2365.44 7.885 286
2297.70 7.659 127
2296.25 7.654 124
2289.71 7.632 218
2288.64 7.629 224
2282.22 7.607 159
2280.73 7.602 153
2158.39 7.195 271
2157.51 7.192 400
2155.91 7.186 256
2150.37 7.168 268
2149.41 7.165 392
2148.38 7.161 376
2140.63 7.135 150
2139.71 7.132 135