噻唑(288-47-1)質譜(MS)
InChI:InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
InChIKey: FZWLAAWBMGSTSO-UHFFFAOYSA-N
Smiles:S1C=CN=C1
-
Mass
MS-IW-1900
thiazole
C3H3NS (Mass of molecular ion: 85)
Source Temperature: 220 °C
Sample Temperature: 160 °C
Reservoir, 75 eV
18.0 3.6
26.0 2.9
28.0 2.6
29.0 1.0
32.0 3.1
38.0 1.2
39.0 1.0
40.0 1.5
44.0 2.8
45.0 9.5
46.0 1.6
51.0 1.3
56.0 1.8
57.0 16.3
58.0 80.0
59.0 3.9
60.0 3.8
85.0 100.0
86.0 5.0
87.0 5.0
parameter in CF3COOH
parameter in acetone
parameter in CDCl3
parameter in cyclohexane
-
| 1H NMR |
300 MHz |
| C3 H3 N S
|
5 mol% in CF3COOH
|
| thiazole
|
 |
Parameter ppm Hz
D(A) 9.97
D(B) 8.42
D(C) 8.23
J(A,B) 0.9
J(A,C) 2.2
J(B,C) 3.6
BAK,B. ET AL. SPECTROCHIM.ACTA 18, 741 (1962)
THIAZOLIUM ION.
|
Hz ppm Int.
2992.54 9.975 941
2991.67 9.972 992
2990.35 9.968 1000
2989.49 9.965 956
2528.29 8.428 870
2527.43 8.425 878
2524.69 8.416 997
2523.85 8.413 985
2471.84 8.239 883
2469.64 8.232 922
2468.25 8.227 834
2466.06 8.220 775
-
| 1H NMR |
300 MHz |
| C3 H3 N S
|
ca 8 % in acetone
|
| thiazole
|
|
Parameter ppm Hz
D(A) 9.00
D(B) 7.93
D(C) 7.65
J(A,B) 0.
J(A,C) 2.1
J(B,C) 3.2
BORGEN,G. & GRONOWITZ,S. ACTA CHEM.SCAND. 20, 2593 (1966)
|
Hz ppm Int.
2701.05 9.003 976
2698.96 8.997 986
2380.63 7.935 929
2377.44 7.925 1000
2297.62 7.659 520
2295.52 7.652 560
2294.42 7.648 532
2292.33 7.641 479
-
| 1H NMR |
300 MHz |
| C3 H3 N S
|
in CDCl3
|
| thiazole
|
|
Parameter ppm Hz
D(A) 8.890
D(B) 7.993
D(C) 7.435
J(A,B) 0.0
J(A,C) 1.95
J(B,C) 3.15
VINCENT,E.J. ET AL. BULL.SOC.CHIM.FR. 1966, 3524
|
Hz ppm Int.
2667.98 8.893 992
2666.04 8.887 1000
2399.49 7.998 957
2396.35 7.988 993
2233.04 7.443 519
2231.08 7.437 554
2229.90 7.433 541
2227.95 7.426 496
-
| 1H NMR |
300 MHz |
| C3 H3 N S
|
5 mol% in cyclohexane
|
| thiazole
|
|
Parameter ppm Hz
D(A) 8.68
D(B) 7.83
D(C) 7.19
J(A,B) 0.0
J(A,C) 1.9
J(B,C) 3.2
BAK,B. ET AL. SPECTROCHIM.ACTA 18, 741 (1962)
|
Hz ppm Int.
2604.95 8.683 992
2603.06 8.677 1000
2350.61 7.835 957
2347.43 7.825 989
2159.54 7.198 517
2157.64 7.192 547
2156.34 7.188 535
2154.46 7.182 497