2,1,3-苯并噻二唑(273-13-2)質(zhì)譜(MS)
InChI:InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
InChIKey: PDQRQJVPEFGVRK-UHFFFAOYSA-N
Smiles:N1=C2C=CC=CC2=NS1
-
Mass
MS-IW-9156
2,1,3-benzothiadiazole
C6H4N2S (Mass of molecular ion: 136)
Source Temperature: 220 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
26.0 2.3
27.0 2.1
28.0 2.7
32.0 2.7
37.0 3.2
38.0 3.2
39.0 4.3
45.0 24.4
46.0 12.2
47.0 1.3
50.0 5.6
51.0 9.6
52.0 5.7
53.0 1.3
57.0 1.1
58.0 3.2
59.0 1.8
62.0 1.1
63.0 3.4
64.0 5.6
65.0 1.4
68.0 4.2
69.0 1.5
70.0 4.8
71.0 1.3
75.0 2.1
76.0 5.5
77.0 5.2
78.0 4.0
82.0 2.4
83.0 2.7
84.0 1.3
90.0 8.5
92.0 4.8
96.0 1.8
103.0 2.3
109.0 15.9
110.0 3.4
135.0 6.3
136.0 100.0
137.0 8.5
138.0 4.7
parameter in acetone
parameter in CDCl3
-
| 1H NMR |
300 MHz |
| C6 H4 N2 S
|
in acetone
|
| 2,1,3-benzothiadiazole
|
 |
Parameter ppm Hz
D(A) 8.050
D(B) 7.723
J(A,A') 0.93
J(A,B) 8.86
J(A,B') 1.10
J(A',B) 1.10
J(A',B') 8.86
J(B,B') 6.65
TOBIASON,F.L. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 25A,
1027 (1969)
|
Hz ppm Int.
2424.43 8.081 71
2422.81 8.076 103
2420.19 8.067 822
2416.99 8.057 668
2413.51 8.045 597
2410.23 8.034 1000
2407.49 8.025 137
2406.08 8.020 101
2325.83 7.753 101
2324.41 7.748 137
2321.68 7.739 1000
2318.40 7.728 597
2314.91 7.716 668
2311.72 7.706 822
2309.09 7.697 103
2307.47 7.692 71
-
| 1H NMR |
300 MHz |
| C6 H4 N2 S
|
ca 10 wt% in CDCl3
|
| 2,1,3-benzothiadiazole
|
|
Parameter ppm Hz
D(A) 7.966
D(B) 7.531
J(A,A') 0.89
J(A,B) 8.93
J(A,B') 1.15
J(A',B) 1.15
J(A',B') 8.93
J(B,B') 6.66
BOULTON,A.J. ET AL. ORG.MAGN.RESON. 1, 311 (1969)
|
Hz ppm Int.
2399.16 7.997 76
2397.64 7.992 108
2395.00 7.983 860
2391.75 7.972 688
2388.20 7.961 628
2384.92 7.950 999
2382.20 7.941 134
2380.83 7.936 100
2268.27 7.561 100
2266.91 7.556 134
2264.19 7.547 1000
2260.90 7.536 628
2257.35 7.524 688
2254.11 7.514 860
2251.47 7.505 108
2249.94 7.500 76
ANION RADICAL, REDUCTION WITH K IN THF AT -40C