3-PHENYLPROPIONITRILE(629-08-3) MS
Product Name3-PHENYLPROPIONITRILE
CAS629-08-3
Molecular FormulaC7H13N
Molecular Weight111.18
InChIInChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
InChIKey SDAXRHHPNYTELL-UHFFFAOYSA-N
SmilesC(#N)CCCCCC
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MassMS-IW-8363 heptanenitrile C7H13N (Mass of molecular ion: 111)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.0 18.0 1.2 26.0 1.9 27.0 20.6 28.0 6.7 29.0 22.5 30.0 1.7 38.0 1.3 39.0 17.8 40.0 3.6 41.0 87.3 42.0 12.0 43.0 60.2 44.0 2.5 51.0 1.8 52.0 2.1 53.0 4.5 54.0 55.3 55.0 50.2 56.0 8.2 57.0 11.2 66.0 1.6 67.0 3.2 68.0 23.1 69.0 14.7 70.0 2.2 71.0 5.2 79.0 2.2 80.0 1.2 81.0 1.7 82.0 100.0 83.0 59.4 84.0 4.4 93.0 1.0 96.0 14.3 97.0 1.1 110.0 7.8 112.0 2.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H13 N 0.05 ml : 0.5 ml CDCl3 heptanenitrile 
Assign. Shift(ppm)
A 2.341 B 1.651 C 1.455 D 1.32 E 0.903
Hz ppm Int.942.99 2.360 455 940.55 2.354 35 935.91 2.342 943 928.83 2.325 515 676.15 1.692 82 668.70 1.674 231 666.99 1.669 64 666.14 1.667 64 661.25 1.655 295 653.93 1.637 265 646.61 1.618 125 595.70 1.491 64 590.33 1.478 76 588.38 1.473 135 587.04 1.469 122 585.69 1.466 104 581.30 1.455 162 580.69 1.453 161 579.59 1.451 150 575.68 1.441 101 573.12 1.435 144 567.38 1.420 39 565.92 1.417 75 546.26 1.367 33 542.48 1.358 56 540.04 1.352 48 537.11 1.344 116 536.74 1.344 115 534.91 1.339 141 533.20 1.335 239 530.88 1.329 276 529.42 1.325 478 526.00 1.317 417 523.44 1.310 258 521.97 1.307 311 518.43 1.298 125 516.85 1.294 121 513.55 1.285 68 511.47 1.280 42 508.67 1.273 35 368.41 0.922 331 361.33 0.905 1000 354.25 0.887 374
in CDCl3
liquid film
