610-27-5

4-硝基鄰苯二甲酸(610-27-5)質(zhì)譜(MS)

產(chǎn)品名稱:4-硝基鄰苯二甲酸

CAS:610-27-5

分子式:C8H5NO6

分子量: 211.13

InChI:InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey: SLBQXWXKPNIVSQ-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=CC=C([N+]([O-])=O)C=C1C(O)=O

Mass

MS-KW-0256          
4-nitrophthalic acid
C8H5NO6             (Mass of molecular ion:    211)

   Source Temperature: 170 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      17.0       4.6
      18.0      22.4
      28.0       7.5
      30.0       6.5
      37.0       6.6
      37.5       2.9
      38.0       4.0
      39.0       2.3
      44.0       3.7
      45.0       1.3
      49.0       2.6
      50.0       4.3
      51.0       2.1
      53.0       5.0
      61.0       3.3
      62.0       4.2
      63.0       5.6
      64.0       2.2
      65.0       8.2
      73.0       7.4
      74.0      39.3
      75.0      98.2
      76.0       7.1
      77.0       1.1
      81.0       1.1
      91.0       3.7
      92.0       1.4
      93.0       1.0
     103.0      76.1
     104.0       6.1
     109.0       1.1
     119.0       2.2
     120.0       1.1
     121.0       5.8
     137.0       1.8
     147.0       1.4
     148.0       1.6
     149.0     100.0
     150.0       8.4
     163.0       1.1
     167.0      10.1
     193.0      19.4
     194.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈H₅NO₆	0.039 g : 0.5 ml DMSO-d₆
4-nitrophthalic acid

    Assign.     Shift(ppm)

     A           8.474
     B           8.430
     C           7.911
     
     COOH : in baseline

     Hz     ppm     Int.

   3388.92   8.477    823
   3386.72   8.472   1000
   3375.49   8.444    686
   3373.05   8.438    489
   3366.95   8.422    685
   3364.75   8.417    557
   3166.75   7.922    869
   3158.21   7.900    800

in DMSO-d6

in D2O