異煙肼(54-85-3)質(zhì)譜(MS)
InChI:InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
Smiles:C1=NC=CC(C(NN)=O)=C1
-
Mass
MS-NW-0621
isonicotinohydrazide
C6H7N3O (Mass of molecular ion: 137)
Source Temperature: 200 °C
Sample Temperature: 140 °C
Reservoir, 75 eV
18.0 2.1
26.0 1.9
27.0 1.3
28.0 4.4
29.0 2.0
30.0 1.3
31.0 8.6
32.0 1.5
37.0 1.2
38.0 1.5
39.0 1.5
49.0 1.8
50.0 14.4
51.0 52.1
52.0 7.8
53.0 1.3
75.0 1.0
76.0 1.4
77.0 1.4
78.0 98.8
79.0 16.0
80.0 1.0
106.0 100.0
107.0 11.1
137.0 58.2
138.0 4.6
90 MHz in DMSO-d6
parameter in DMSO-d6
-
| 1H NMR |
89.56 MHz |
| C6 H7 N3 O
|
0.038 g : 0.5 ml DMSO-d6
|
| isonicotinohydrazide
|
 |
Assign. Shift(ppm)
A 10.10
B 8.721
C 7.753
D 4.64
|
Hz ppm Int.
904.69 10.102 61
784.35 8.758 549
782.74 8.740 341
779.96 8.709 360
778.27 8.690 646
775.05 8.654 33
774.10 8.644 26
697.34 7.787 1000
695.73 7.769 577
693.02 7.739 510
691.33 7.720 919
416.16 4.647 177
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| 1H NMR |
300 MHz |
| C6 H7 N3 O
|
30 % in DMSO
|
| isonicotinohydrazide
|
|
Parameter ppm Hz
D(A) 8.84
D(B) 7.88
J(A,A') 0.4
J(A,B) 5.2
J(A,B') 0.8
J(A',B) 0.8
J(A',B') 5.2
J(B,B') 1.5
D(C) 10.0
D(D) 4.8
BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
66, 159 (1962)
H(C) AND H(D):BROAD.
|
Hz ppm Int.
3000.02 10.000 500
2655.03 8.850 333
2653.66 8.846 199
2650.46 8.835 200
2649.05 8.830 346
2366.97 7.890 348
2365.66 7.886 201
2362.36 7.875 200
2360.99 7.870 331
1439.99 4.800 1000