4653-11-6

4-（2-噻嗯基）丁酸(4653-11-6)質(zhì)譜(MS)

產(chǎn)品名稱:4-（2-噻嗯基）丁酸

CAS:4653-11-6

分子式:C8H10O2S

分子量: 170.23

InChI:InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)

InChIKey: VYTXLSQVYGNWLV-UHFFFAOYSA-N

Smiles:C1(CCCC(O)=O)SC=CC=1

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-5597          
4-(2-thienyl)butyric acid
C8H10O2S            (Mass of molecular ion:    170)

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

      18.0       1.5
      27.0       4.1
      28.0       1.6
      38.0       1.3
      39.0       8.0
      41.0       2.7
      45.0      16.7
      47.0       1.2
      50.0       1.2
      51.0       2.7
      52.0       1.0
      53.0       9.1
      55.0       1.8
      57.0       1.1
      58.0       2.8
      60.0       1.2
      63.0       1.9
      65.0       2.5
      66.0       2.9
      67.0       1.3
      69.0       2.8
      70.0       1.2
      71.0       2.6
      77.0       2.7
      78.0       1.0
      79.0       1.4
      84.0       4.1
      85.0       1.4
      91.0       1.1
      97.0     100.0
      98.0       7.6
      99.0       5.0
     109.0       2.6
     110.0      97.1
     111.0      18.6
     112.0       5.5
     113.0       1.0
     123.0       2.7
     124.0       1.5
     152.0       1.9
     153.0       1.2
     170.0      37.8
     171.0       3.9
     172.0       2.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₀ O₂ S	0.04 ml : 0.5 ml CDCl₃
4-(2-thienyl)butyric acid

    Assign.     Shift(ppm)

      A            10.10
      B             7.111
      C             6.912
      D             6.799
      E             2.891
      F             2.402
      G             2.025
     
     J(B,C)=5.1HZ, J(B,D)=1.3HZ, J(C,D)=3.4HZ, J(D,E)=0.9HZ

     Hz     ppm     Int.

    641.04   7.158    500
    639.67   7.143    553
    635.91   7.101    940
    634.63   7.087   1000
    623.18   6.959    445
    619.85   6.922    699
    618.14   6.902    233
    614.72   6.864    514
    611.73   6.831    200
    610.88   6.821    451
    609.59   6.807    476
    608.65   6.797    255
    607.46   6.783    277
    606.18   6.769    249
    605.32   6.759    122
    267.11   2.983    301
    259.51   2.898    611
    252.50   2.820    406
    224.99   2.513    214
    223.36   2.494    219
    217.98   2.434    267
    216.44   2.417    592
    213.37   2.383     73
    212.60   2.374     60
    210.21   2.348    525
    209.35   2.338    442
    194.57   2.173    144
    192.77   2.153    152
    187.99   2.100    202
    186.96   2.088    277
    186.19   2.079    356
    181.07   2.022    161
    179.70   2.007    406
    179.19   2.001    407
    177.65   1.984    147
    173.89   1.942     70
    172.52   1.927    261
    170.81   1.908    155

in CDCl3