嘧啶(289-95-2)質(zhì)譜(MS)
InChI:InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
Smiles:C1=NC=CC=N1
-
Mass
MS-IW-3052
pyrimidine
C4H4N2 (Mass of molecular ion: 80)
Source Temperature: 210 °C
Sample Temperature: 160 °C
Reservoir, 75 eV
25.0 1.8
26.0 27.5
27.0 2.5
28.0 5.8
38.0 1.7
39.0 1.6
50.0 1.2
51.0 7.6
52.0 15.5
53.0 38.3
54.0 1.5
79.0 3.9
80.0 100.0
81.0 5.4
parameter in CDCl3
400 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C4 H4 N2
|
3 wt% in CDCl3
|
| pyrimidine
|
 |
Parameter ppm Hz
D(A) 9.26
D(B) 8.78
D(C) 7.36
J(A,B) 0.0
J(A,C) 1.5
J(B,C) 5.0
REDDY,G.S. ET AL. J.AM.CHEM.SOC. 84, 336 (1962)
J(C-13,A):206.OHZ. J(C-13,B):181.8HZ. J(C-13,C):168.OHZ.
|
Hz ppm Int.
2778.74 9.262 521
2777.26 9.258 523
2636.52 8.788 979
2631.54 8.772 1000
2213.71 7.379 136
2212.23 7.374 138
2208.73 7.362 263
2207.23 7.357 262
2203.72 7.346 132
2202.24 7.341 130
-
| 1H NMR |
399.65 MHz |
| C4 H4 N2
|
0.05 ml : 0.5 ml CDCl3
|
| pyrimidine
|
|
Assign. Shift(ppm)
A 9.266
B 8.779
C 7.376
|
Hz ppm Int.
3703.46 9.267 436
3524.02 8.818 28
3518.98 8.806 46
3511.35 8.787 1000
3506.32 8.774 969
3498.54 8.755 29
2954.10 7.392 311
2952.58 7.388 310
2949.07 7.380 554
2947.54 7.376 536
2944.03 7.367 282
2942.66 7.364 281
ANION RADICAL, ELECTROLYSIS IN LIQ. NH3, RT