109-97-7

吡咯(109-97-7)质谱(MS)

产品名称:吡咯

CAS:109-97-7

分子式:C4H5N

分子量: 67.09

InChI:InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

InChIKey: KAESVJOAVNADME-UHFFFAOYSA-N

Smiles:N1C=CC=C1

Mass

MS-NW-5065          
pyrrole
C4H5N               (Mass of molecular ion:     67)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      26.0       1.1
      27.0       1.1
      28.0      22.2
      32.5       1.2
      33.5       4.6
      36.0       1.0
      37.0       5.6
      38.0       9.1
      39.0      37.6
      40.0      34.7
      41.0      40.4
      42.0       1.2
      52.0       1.6
      66.0       5.9
      67.0     100.0
      68.0       5.0

90 MHz in CDCl3

parameter neat

¹H NMR	89.56 MHz
C₄ H₅ N	0.04 ml : 0.5 ml CDCl₃
pyrrole

    Assign.     Shift(ppm)

      A             8.
      B             6.737
      C             6.235

     Hz     ppm     Int.

    726.00   8.107     26
    606.94   6.777    443
    604.63   6.752    905
    602.56   6.729   1000
    600.31   6.703    566
    596.56   6.662     30
    561.75   6.273    463
    559.50   6.248    966
    557.38   6.224    919
    555.25   6.200    450
    551.38   6.157     32

¹H NMR	300 MHz
C₄ H₅ N	neat
pyrrole

    Parameter     ppm  Hz

      D(A)         6.326
      D(B)         6.139
      D(C)         7.251
       J(A,A')         1.86
       J(A,B)          2.73
       J(A,B')         1.37
       J(A,C)          2.59
       J(A',B)         1.37
       J(A',B')        2.73
       J(A',C)         2.59
       J(B,B')         3.63
       J(B,C)          2.53
       J(B',C)         2.53
     
     FUKUI,H. ET AL. MOL.PHYS. 18, 217 (1970)

     Hz     ppm     Int.

   2180.44   7.268    120
   2177.89   7.260    447
   2175.32   7.251    671
   2172.77   7.243    462
   2170.21   7.234    127
   1901.17   6.337    477
   1899.06   6.330    899
   1896.72   6.322    952
   1894.51   6.315    536
   1844.96   6.150    543
   1842.72   6.142   1000
   1840.55   6.135    926
   1838.36   6.128    468

in CDCl3