糠酸(88-14-2)質(zhì)譜(MS)
InChI:InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChIKey: SMNDYUVBFMFKNZ-UHFFFAOYSA-N
Smiles:O1C=CC=C1C(O)=O
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Mass
MS-NW-1671
2-furoic acid
C5H4O3 (Mass of molecular ion: 112)
Source Temperature: 240 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 1.2
25.0 1.0
26.0 1.8
27.0 2.2
28.0 3.4
29.0 7.5
36.0 1.3
37.0 8.2
38.0 13.6
39.0 47.3
40.0 4.5
41.0 1.7
42.0 3.9
44.0 2.0
45.0 7.2
51.0 1.0
53.0 1.9
55.0 6.4
56.0 2.1
66.0 1.8
67.0 4.3
68.0 1.3
84.0 4.6
95.0 75.2
96.0 4.2
112.0 100.0
113.0 5.9
in DMSO_d6
90 MHz in CDCl3
parameter in CDCl3
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1HNMR (400 MHz, DMSO) δ 7.90 (dd, J = 1.64, 0.76 Hz,
1H), 7.22 (dd, J = 3.48, 0.76 Hz, 1H), 6.64 (dd, J = 3.44, 1.72 Hz, 1H) ;
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| 1H NMR |
89.56 MHz |
| C5 H4 O3
|
0.038 g : 0.5 ml CDCl3
|
| 2-furoic acid
|
 |
Assign. Shift(ppm)
A 12.36
B 7.659
C 7.350
D 6.571
J(B,D)=1.7HZ, J(B,C)=0.9HZ, J(C,D)=3.6HZ
|
Hz ppm Int.
1107.51 12.367 1000
687.27 7.674 469
686.41 7.665 509
685.56 7.655 492
684.70 7.646 467
660.69 7.378 450
659.84 7.368 424
657.10 7.337 506
656.25 7.328 450
591.14 6.601 453
589.34 6.581 455
587.55 6.561 429
585.84 6.542 407
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| 1H NMR |
300 MHz |
| C5 H4 O3
|
0.038 g : 0.5 ml CDCl3
|
| 2-furoic acid
|
|
Parameter ppm Hz
D(A) 12.36
D(B) 7.659
D(C) 7.350
D(D) 6.571
J(B,C) 0.9
J(B,D) 1.7
J(C,D) 3.6
|
Hz ppm Int.
3707.99 12.360 1000
2299.00 7.663 561
2298.09 7.660 641
2297.33 7.658 644
2296.47 7.655 583
2207.27 7.358 540
2206.41 7.355 538
2203.66 7.346 561
2202.80 7.343 548
1973.95 6.580 504
1972.28 6.574 514
1970.35 6.568 504
1968.68 6.562 485
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13CNMR (100MHz, DMSO) δ 159.81, 147.44, 145.38, 118.16, 112.52.