5728-52-9

4-聯(lián)苯乙酸(5728-52-9)質(zhì)譜(MS)

產(chǎn)品名稱:4-聯(lián)苯乙酸

CAS:5728-52-9

分子式:C14H12O2

分子量: 212.24

InChI:InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

InChIKey: QRZAKQDHEVVFRX-UHFFFAOYSA-N

Smiles:C1(C2=CC=CC=C2)=CC=C(CC(O)=O)C=C1

Mass

MS-NW-8045          
(4-biphenylyl)acetic acid
C14H12O2            (Mass of molecular ion:    212)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       2.6
      39.0       1.7
      51.0       1.5
      63.0       2.2
      65.0       1.1
      69.5       1.1
      76.0       1.1
      77.0       1.4
      82.0       1.8
      82.5       2.3
      83.0       1.6
      83.5       1.7
      89.0       1.4
     115.0       3.2
     128.0       2.2
     139.0       2.1
     141.0       1.0
     151.0       1.2
     152.0       9.4
     153.0       1.8
     163.0       1.4
     164.0       2.0
     165.0      20.4
     166.0       5.7
     167.0     100.0
     168.0      15.5
     169.0       1.1
     212.0      52.6
     213.0       8.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₂ O₂	0.033 g : 0.5 ml DMSO-d₆
(4-biphenylyl)acetic acid

    Assign.     Shift(ppm)

      A            12.4
      B             7.653
      C             7.610
      D             7.458
      E             7.36
      F             7.35
      G             3.632

     Hz     ppm     Int.

   4955.55  12.400     62
   3063.80   7.667    310
   3062.52   7.664    418
   3060.60   7.659    157
   3055.47   7.646    460
   3054.40   7.643    446
   3047.78   7.627     86
   3045.85   7.622    495
   3044.14   7.618    240
   3039.44   7.606    202
   3037.52   7.601    628
   2988.80   7.479    247
   2987.09   7.475    114
   2981.53   7.461    489
   2975.34   7.445    129
   2973.63   7.441    297
   2947.13   7.375    682
   2938.58   7.353    564
   2933.67   7.341     80
   2932.60   7.338    111
   2931.32   7.335     77
   1451.56   3.633   1000

in DMSO-d6