吲哚-3-乙腈(771-51-7)質(zhì)譜(MS)
InChI:InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N
Smiles:N1C2=C(C=CC=C2)C(CC#N)=C1
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Mass
MS-NW-4666
3-indoleacetonitrile
C10H8N2 (Mass of molecular ion: 156)
Source Temperature: 260 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
18.0 2.0
27.0 1.8
28.0 2.0
37.0 1.1
38.0 1.7
39.0 3.3
50.0 4.5
51.0 7.9
52.0 3.0
61.0 1.3
62.0 2.4
63.0 4.3
64.0 3.3
64.5 2.0
65.0 1.7
74.0 3.5
75.0 5.7
76.0 4.8
77.0 11.7
78.0 6.9
87.0 1.0
88.0 1.2
89.0 2.5
90.0 1.2
99.0 1.1
100.0 2.1
101.0 11.0
102.0 9.5
103.0 5.2
116.0 1.0
117.0 1.4
127.0 4.5
128.0 14.2
129.0 14.5
130.0 48.3
131.0 5.3
153.0 1.0
154.0 2.0
155.0 100.0
156.0 81.7
157.0 8.7
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C10 H8 N2
|
0.04 ml : 0.5 ml CDCl3
|
| 3-indoleacetonitrile
|
 |
Assign. Shift(ppm)
A 8.20
B 7.56
C 7.40 to 7.06
D 3.780
J(C,D)=1.0HZ
400MHZ : HSP-42-521
|
Hz ppm Int.
682.19 7.618 75
681.31 7.608 58
680.25 7.596 47
677.56 7.566 45
676.88 7.558 53
676.00 7.549 92
675.19 7.539 63
673.94 7.526 68
673.13 7.516 115
672.31 7.507 82
662.19 7.394 50
661.38 7.385 53
659.69 7.366 76
656.94 7.336 144
655.63 7.321 227
654.69 7.311 180
653.88 7.302 118
652.81 7.290 95
650.13 7.260 65
649.25 7.250 229
647.38 7.229 380
643.50 7.186 208
640.31 7.150 224
639.69 7.143 271
638.06 7.125 229
637.13 7.115 182
636.13 7.103 107
633.88 7.078 55
338.75 3.783 973
337.75 3.772 1000
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| 1H NMR |
399.65 MHz |
| C10 H8 N2
|
0.05 ml : 0.5 ml CDCl3
|
| 3-indoleacetonitrile
|
|
Assign. Shift(ppm)
A 8.26
B 7.410
C 7.181
D 7.128
E 7.068
F 6.757
G 3.418
90MHZ : HSP-04-085
|
Hz ppm Int.
3299.80 8.257 171
2965.82 7.422 249
2957.89 7.402 269
2874.63 7.193 199
2866.82 7.174 366
2856.20 7.147 173
2855.10 7.145 173
2849.24 7.130 264
2848.27 7.127 261
2841.19 7.110 155
2840.09 7.107 137
2831.67 7.086 216
2830.32 7.082 205
2823.73 7.066 264
2822.63 7.063 210
2816.89 7.049 122
2815.67 7.046 113
2702.03 6.761 343
2699.58 6.755 311
1366.21 3.419 1000
1365.23 3.417 841