2-氰基吡啶(100-70-9)質(zhì)譜(MS)
InChI:InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H
InChIKey: FFNVQNRYTPFDDP-UHFFFAOYSA-N
Smiles:C1(C#N)=NC=CC=C1
-
Mass
MS-NW-1288
2-pyridinecarbonitrile
C6H4N2 (Mass of molecular ion: 104)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 2.1
26.0 8.4
27.0 1.8
28.0 2.6
37.0 3.0
38.0 3.1
39.0 2.1
49.0 3.1
50.0 18.5
51.0 14.4
52.0 9.6
53.0 5.9
64.0 4.1
75.0 5.2
76.0 10.5
77.0 41.0
78.0 7.4
103.0 3.3
104.0 100.0
105.0 7.2
90 MHz in CDCl3
parameter in CCl4
-
| 1H NMR |
89.56 MHz |
| C6 H4 N2
|
0.04 ml : 0.5 ml CDCl3
|
| 2-pyridinecarbonitrile
|
 |
Assign. Shift(ppm)
A 8.742
B 7.881
C 7.747
D 7.579
|
Hz ppm Int.
786.81 8.786 264
785.81 8.775 316
785.06 8.766 340
784.06 8.755 306
782.06 8.733 306
781.06 8.722 343
780.31 8.713 362
779.31 8.702 316
716.81 8.004 248
715.06 7.985 250
709.56 7.923 396
709.06 7.918 584
707.81 7.904 362
707.31 7.898 608
705.88 7.882 37
701.81 7.837 992
700.06 7.817 953
697.44 7.788 631
696.38 7.776 696
695.63 7.768 1000
694.63 7.757 936
692.44 7.732 35
691.38 7.720 42
689.69 7.701 396
688.63 7.690 381
687.88 7.681 245
686.88 7.670 218
684.75 7.646 756
682.94 7.626 534
679.94 7.593 661
678.19 7.573 508
677.44 7.565 493
675.63 7.544 388
672.69 7.512 434
670.88 7.491 365
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| 1H NMR |
300 MHz |
| C6 H4 N2
|
10 vol% in CCl4
|
| 2-pyridinecarbonitrile
|
|
Parameter ppm Hz
D(A) 8.69
D(B) 7.55
D(C) 7.88
D(D) 7.70
J(A,B) 4.84
J(A,C) 1.74
J(A,D) 0.96
J(B,C) 7.85
J(B,D) 1.19
J(C,D) 7.80
SMITH,W.B. & ROARK,J.L. J.PHYS.CHEM. 73, 1049 (1969)
|
Hz ppm Int.
2610.78 8.703 521
2609.81 8.699 601
2609.07 8.697 609
2608.11 8.694 549
2605.95 8.686 554
2604.98 8.683 619
2604.24 8.681 619
2603.27 8.678 544
2373.10 7.910 371
2371.37 7.905 369
2365.30 7.884 910
2363.57 7.879 899
2357.50 7.858 578
2355.78 7.853 568
2314.71 7.716 607
2313.62 7.712 1000
2312.56 7.709 653
2306.91 7.690 476
2305.83 7.686 750
2304.76 7.683 472
2271.76 7.573 542
2270.52 7.568 517
2266.92 7.556 538
2265.70 7.552 525
2263.96 7.547 487
2262.72 7.542 454
2259.12 7.530 451
2257.90 7.526 432