吡咯-2-羧酸(634-97-9)質(zhì)譜(MS)
InChI:InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Smiles:N1C=CC=C1C(O)=O
-
Mass
MS-NW-6722
2-pyrrolecarboxylic acid
C5H5NO2 (Mass of molecular ion: 111)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
16.0 1.0
18.0 2.6
26.0 1.7
27.0 2.4
28.0 19.7
29.0 1.4
32.0 2.1
32.5 2.5
33.5 1.2
36.0 1.4
37.0 8.9
38.0 18.6
39.0 38.1
40.0 16.6
41.0 14.5
41.5 4.0
44.0 26.3
45.0 3.8
47.0 1.6
52.0 1.4
53.0 1.7
54.0 1.0
55.0 2.8
63.0 1.5
64.0 5.6
65.0 39.4
66.0 27.4
67.0 28.8
68.0 1.5
93.0 86.6
94.0 25.5
95.0 1.8
111.0 100.0
112.0 6.3
400 MHz in DMSO-d6
parameter in acetone
-
| 1H NMR |
399.65 MHz |
| C5 H5 N O2
|
0.031 g : 0.5 ml DMSO-d6
|
| 2-pyrrolecarboxylic acid
|
 |
Assign. Shift(ppm)
A *1 12.2
B *1 11.72
C 6.970
D 6.751
E 6.147
|
Hz ppm Int.
4883.75 12.221 76
4684.17 11.721 308
2789.22 6.980 508
2787.72 6.976 700
2786.44 6.973 949
2784.94 6.969 996
2783.88 6.966 823
2782.38 6.963 638
2702.04 6.762 511
2700.54 6.758 675
2699.68 6.756 761
2698.19 6.752 1000
2696.91 6.749 805
2696.05 6.747 814
2694.56 6.743 608
2461.00 6.158 489
2458.65 6.153 955
2457.58 6.150 771
2456.51 6.147 762
2455.02 6.143 998
2452.88 6.138 548
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| 1H NMR |
300 MHz |
| C5 H5 N O2
|
ca 5 wt% in acetone
|
| 2-pyrrolecarboxylic acid
|
|
Parameter ppm Hz
D(A) 6.88
D(B) 6.20
D(C) 7.05
D(D) 10.88
J(A,B) 3.65
J(A,C) 1.53
J(A,D) 2.57
J(B,C) 2.63
J(B,D) 2.33
J(C,D) 2.87
D(E) 8.61
SHIMOKAWA,S. ET AL. MOL.PHYS. 19, 695 (1970)
|
Hz ppm Int.
3267.90 10.893 134
3265.36 10.885 305
3262.70 10.876 297
3260.16 10.867 136
2583.01 8.610 1000
2118.51 7.062 135
2116.98 7.057 164
2115.80 7.053 256
2114.27 7.048 269
2113.09 7.044 160
2111.56 7.039 145
2067.86 6.893 140
2066.33 6.888 152
2065.33 6.884 169
2064.15 6.880 217
2062.75 6.876 166
2061.70 6.872 161
2060.17 6.867 137
1864.26 6.214 138
1861.81 6.206 240
1860.68 6.202 167
1859.32 6.198 168
1858.23 6.194 232
1855.69 6.186 130