吡啶-3-乙酸鹽酸鹽(6419-36-9)紅外圖譜(IR2)
InChI:InChI=1S/C7H7NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h1-3,5H,4H2,(H,9,10);1H
InChIKey: XVCCOEWNFXXUEV-UHFFFAOYSA-N
Smiles:C(O)(=O)CC1=CC=CN=C1.[H]Cl
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Mass
MS-NW-9271
(3-pyridyl)acetic acid hydrochloride
C7H7NO2 HCl (Mass of molecular ion: 137)
Source Temperature: 210 °C
Sample Temperature: 110 °C
Direct, 75 eV
18.0 1.9
28.0 1.5
35.0 2.3
36.0 33.1
37.0 1.4
38.0 11.2
39.0 14.0
40.0 1.9
45.0 1.8
46.0 1.5
51.0 1.5
52.0 1.0
53.0 1.0
62.0 1.3
63.0 4.7
64.0 3.3
65.0 36.1
66.0 7.7
67.0 1.8
91.0 8.4
92.0 95.7
93.0 19.5
94.0 1.1
119.0 7.6
120.0 1.4
137.0 100.0
138.0 10.5
400 MHz in DMSO-d6
90 MHz in D2O
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| 1H NMR |
399.65 MHz |
| C7 H7 N O2
|
0.041 g : 0.5 ml DMSO-d6
|
| (3-pyridyl)acetic acid hydrochloride
|
 |
Assign. Shift(ppm)
A 8.937
B 8.892
C 8.577
D 8.095
E 4.013
|
Hz ppm Int.
3571.94 8.938 278
3556.56 8.900 185
3551.22 8.886 188
3433.69 8.592 115
3432.19 8.588 173
3430.70 8.585 118
3425.78 8.572 130
3424.07 8.568 188
3422.58 8.564 125
3242.01 8.113 167
3236.25 8.098 174
3233.89 8.092 165
3228.13 8.078 150
1604.34 4.015 1000
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| 1H NMR |
89.56 MHz |
| C7 H7 N O2
|
0.036 g : 0.5 ml D2O
|
| (3-pyridyl)acetic acid hydrochloride
|
|
Assign. Shift(ppm)
A 8.80
B 8.77
C 8.601
D 8.100
F 4.059
THE SOLVENT SIGNAL REMOVED.
|
Hz ppm Int.
787.63 8.795 681
782.00 8.732 322
776.44 8.670 183
774.81 8.652 234
773.25 8.634 144
768.19 8.578 227
766.56 8.560 300
765.06 8.543 178
731.50 8.168 213
725.50 8.101 199
723.88 8.083 176
717.38 8.011 131
363.63 4.061 1000