3-氰基吡啶(100-54-9)質(zhì)譜(MS)
InChI:InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
InChIKey: GZPHSAQLYPIAIN-UHFFFAOYSA-N
Smiles:C1=NC=CC=C1C#N
-
Mass
MS-NW-8720
nicotinonitrile
C6H4N2 (Mass of molecular ion: 104)
Source Temperature: 260 °C
Sample Temperature: 140 °C
Reservoir, 75 eV
26.0 6.6
28.0 2.7
37.0 2.6
38.0 3.1
39.0 1.7
49.0 3.4
50.0 21.6
51.0 12.6
52.0 5.4
53.0 4.3
64.0 3.7
74.0 1.0
75.0 8.0
76.0 17.1
77.0 55.8
78.0 5.1
103.0 3.3
104.0 100.0
105.0 7.6
parameter in DMSO-d6
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C6 H4 N2
|
30 % in DMSO
|
| nicotinonitrile
|
 |
Parameter ppm Hz
D(A) 9.22
D(B) 8.47
D(C) 7.81
D(D) 9.03
J(A,B) 2.1
J(A,C) 1.0
J(A,D) 0.3
J(B,C) 8.1
J(B,D) 1.6
J(C,D) 5.0
BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
66, 159 (1962)
J(A,D) LESS THAN 0.3HZ.
|
Hz ppm Int.
2767.43 9.225 896
2766.57 9.222 992
2765.45 9.218 1000
2764.57 9.215 914
2712.31 9.041 736
2710.75 9.036 759
2707.31 9.024 766
2705.75 9.019 772
2546.96 8.490 420
2545.14 8.484 619
2543.30 8.478 414
2538.86 8.463 462
2537.04 8.457 671
2535.21 8.451 441
2349.91 7.833 478
2349.00 7.830 480
2344.91 7.816 483
2343.99 7.813 492
2341.82 7.806 470
2340.90 7.803 458
2336.81 7.789 434
2335.91 7.786 430
-
| 1H NMR |
89.56 MHz |
| C6 H4 N2
|
0.051 g : 0.5 ml CDCl3
|
| nicotinonitrile
|
|
Assign. Shift(ppm)
A 8.912
B 8.848
C 8.004
D 7.482
|
Hz ppm Int.
799.75 8.930 750
798.94 8.921 816
797.63 8.907 897
796.81 8.897 893
795.63 8.884 769
793.88 8.865 732
790.69 8.829 677
788.94 8.810 724
723.31 8.077 585
721.56 8.057 753
721.19 8.053 639
719.44 8.034 550
715.38 7.988 790
713.56 7.968 1000
713.19 7.964 890
711.44 7.944 744
676.31 7.552 798
675.38 7.542 792
671.38 7.497 737
670.44 7.486 719
668.38 7.463 596
667.44 7.453 574
663.44 7.408 543
662.50 7.398 529