30211-77-9

2-硝基-5-氰硫基苯甲酸(30211-77-9)质谱(MS)

产品名称:2-硝基-5-氰硫基苯甲酸

CAS:30211-77-9

分子式:C8H4N2O4S

分子量: 224.19

InChI:InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)

InChIKey: NQUNIMFHIWQQGJ-UHFFFAOYSA-N

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

Mass

MS-NW-9369          
2-nitro-5-thiocyanatobenzoic acid
C8H4N2O4S           (Mass of molecular ion:    224)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      30.0       5.0
      45.0       3.1
      50.0       2.3
      53.0       1.5
      62.0       1.9
      63.0       7.8
      64.0       2.0
      69.0       3.1
      70.0       1.1
      74.0       3.5
      75.0       4.3
      76.0       1.1
      78.0       1.4
      83.0       1.2
      85.0       1.0
      90.0       1.4
      92.0       1.8
      95.0       7.5
      96.0       1.6
     106.0       2.4
     107.0       1.8
     108.0       1.4
     122.0       4.2
     123.0      35.4
     124.0       3.5
     125.0       1.8
     133.0       2.0
     134.0       3.9
     138.0       2.4
     150.0       8.7
     166.0       2.4
     176.0       2.7
     178.0       4.3
     180.0       7.1
     194.0      20.3
     195.0       2.0
     196.0       1.1
     207.0       1.5
     208.0       1.5
     224.0     100.0
     225.0      10.6
     226.0       5.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₄ N₂ O₄ S	0.036 g : 0.5 ml DMSO-d₆
2-nitro-5-thiocyanatobenzoic acid

    Assign.     Shift(ppm)

      A            14.
      B             8.150
      C             8.096
      D             8.018
     
     J(B,D)=8.5HZ
     J(C,D)=2.0HZ

     Hz     ppm     Int.

   3262.45   8.164    724
   3253.91   8.142    972
   3237.06   8.100    892
   3235.11   8.095   1000
   3209.23   8.031    735
   3207.03   8.025    639
   3200.68   8.009    535
   3198.49   8.004    483

in DMSO-d6