4-吡啶甲醛肟(696-54-8)質(zhì)譜(MS)
InChI:InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H
InChIKey: OFYLBLSSPQTTHT-UHFFFAOYSA-N
Smiles:C1=NC=CC(C=NO)=C1
-
Mass
MS-NW-4676
isonicotinaldehyde oxime
C6H6N2O (Mass of molecular ion: 122)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
17.0 2.5
18.0 9.5
25.0 1.0
26.0 10.0
27.0 2.8
28.0 13.4
30.0 1.2
36.0 1.2
37.0 5.8
38.0 8.2
38.5 1.1
39.0 15.9
40.0 9.4
41.0 8.8
42.0 1.2
44.0 2.9
48.0 1.0
49.0 5.2
50.0 36.2
51.0 65.0
52.0 15.9
53.0 5.2
54.0 7.3
55.0 1.1
61.0 1.6
62.0 2.9
63.0 8.8
64.0 12.4
65.0 11.1
66.0 6.6
67.0 16.3
68.0 9.7
69.0 1.0
75.0 5.9
76.0 14.4
77.0 38.4
78.0 33.3
79.0 12.3
92.0 5.6
93.0 9.8
94.0 33.2
95.0 10.4
103.0 3.5
104.0 51.9
105.0 8.2
106.0 7.3
121.0 3.0
122.0 100.0
123.0 7.3
parameter in DMSO-d6
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C6 H6 N2 O
|
30 % in DMSO
|
| isonicotinaldehyde oxime
|
 |
Parameter ppm Hz
D(A) 8.83
D(B) 7.75
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) 8.40
D(D) 12.45
BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
66, 159 (1962)
|
Hz ppm Int.
3735.01 12.450 1000
2652.01 8.840 671
2650.70 8.836 398
2647.42 8.825 398
2646.07 8.820 694
2519.99 8.400 1000
2327.97 7.760 695
2326.66 7.756 407
2323.33 7.744 398
2322.02 7.740 671
-
| 1H NMR |
89.56 MHz |
| C6 H6 N2 O
|
0.042 g : 0.5 ml CDCl3
|
| isonicotinaldehyde oxime
|
|
Assign. Shift(ppm)
A 12.
B 8.65
C 8.147
D 7.55
|
Hz ppm Int.
783.91 8.753 27
783.23 8.746 29
782.03 8.732 36
781.69 8.729 38
781.18 8.723 41
780.75 8.718 46
777.59 8.683 761
776.05 8.666 448
773.06 8.632 462
771.44 8.614 846
767.93 8.575 29
729.65 8.148 1000
681.63 7.611 27
679.32 7.586 799
677.70 7.567 478
674.71 7.534 416
673.08 7.516 746
669.32 7.474 45