110-57-6

反式-1,4-二氯-2-丁烯(110-57-6)質(zhì)譜(MS)

產(chǎn)品名稱:反式-1,4-二氯-2-丁烯

CAS:110-57-6

分子式:C4H6Cl2

分子量: 125

InChI:InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+

InChIKey: FQDIANVAWVHZIR-OWOJBTEDSA-N

Smiles:C(Cl)/C=C/CCl

Mass

MS-NW-5076          
trans-1,4-dichloro-2-butene
C4H6Cl2             (Mass of molecular ion:    124)

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

      26.0       7.2
      27.0      27.7
      28.0       2.0
      35.0       1.7
      36.0       4.7
      37.0       1.7
      38.0       2.8
      39.0      22.1
      40.0       1.0
      41.0       3.7
      49.0       7.3
      50.0       7.4
      51.0      12.7
      52.0       3.9
      53.0      53.4
      54.0      16.1
      61.0       3.1
      62.0      24.6
      63.0       3.2
      64.0       7.8
      73.0       1.6
      75.0     100.0
      76.0       3.5
      77.0      33.2
      78.0       1.2
      87.0       2.5
      88.0      22.0
      89.0      47.2
      90.0       9.3
      91.0      15.2
     124.0      17.0
     125.0       1.1
     126.0      11.1
     128.0       1.8

parameter neat

¹H NMR	300 MHz
C₄ H₆ Cl₂	neat
trans-1,4-dichloro-2-butene

    Parameter     ppm  Hz

      D(A)         5.881
      D(B)         3.998
       J(A,A')        15.09
       J(A,B)          6.81
       J(A,B')        -1.35
       J(A',B)        -1.35
       J(A',B')        6.81
       J(B,B')         0.86
     
     HARRIS,R.K. & HOWES,B.R. J.MOL.SPECTROSC. 28, 191 (1968)

     Hz     ppm     Int.

   1783.23   5.944     15
   1769.80   5.899    125
   1768.09   5.894    245
   1766.00   5.887    261
   1764.35   5.881    353
   1762.67   5.876    252
   1760.62   5.869    256
   1758.91   5.863    129
   1746.60   5.822     10
   1745.46   5.818     17
   1215.57   4.052     21
   1214.47   4.048     12
   1213.93   4.046     13
   1202.11   4.007   1000
   1200.45   4.001    592
   1198.33   3.994    572
   1196.67   3.989    982
   1184.81   3.949     12
   1184.29   3.948     12
   1183.21   3.944     19

in CDCl3