6670-13-9

4,5-DIPHENYL-2-MERCAPTOOXAZOLE(6670-13-9) MS

Product Name4,5-DIPHENYL-2-MERCAPTOOXAZOLE

CAS 6670-13-9

Molecular FormulaC15H11NOS

Molecular Weight253.32

InChIInChI=1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)

InChIKey NYQSTRUSYDZNHC-UHFFFAOYSA-N

SmilesO1C(C2=CC=CC=C2)=C(C2=CC=CC=C2)NC1=S

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4,5-DIPHENYL-2-MERCAPTOOXAZOLE(6670-13-9) MS
Mass

MS-IW-9345          
4,5-diphenyl-2-oxazolethiol
C15H11NOS           (Mass of molecular ion:    253)

   Source Temperature: 220 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      39.0       2.3
      45.0       1.3
      50.0       1.8
      51.0       6.6
      62.0       1.3
      63.0       3.5
      75.0       1.0
      76.0       3.1
      77.0      24.7
      78.0       3.0
      82.0       1.6
      82.5       1.4
      89.0       3.2
      95.5       1.0
     103.0       8.1
     104.0      16.3
     105.0      31.4
     106.0       2.6
     110.0       2.5
     115.0       1.3
     117.5       1.2
     121.0      14.3
     122.0      22.7
     123.0       2.6
     124.0       1.1
     126.5       5.4
     127.0       1.1
     139.0       1.8
     146.0       2.1
     147.0      22.0
     148.0       6.3
     149.0       1.7
     150.0       1.1
     152.0       1.1
     163.0       2.1
     164.0       3.0
     165.0      24.2
     166.0       5.3
     175.0       1.9
     176.0       3.3
     177.0       1.1
     178.0       1.2
     190.0       1.1
     192.0       1.3
     193.0       2.5
     194.0       4.8
     219.0       1.8
     220.0       1.5
     221.0       1.6
     224.0       2.9
     225.0       5.0
     236.0       1.8
     252.0       9.4
     253.0     100.0
     254.0      18.0
     255.0       6.0

400 MHz in DMSO-d6

4,5-DIPHENYL-2-MERCAPTOOXAZOLE(6670-13-9) MS

¹H NMR	399.65 MHz
C₁₅ H₁₁ N O S	0.040 g : 0.5 ml DMSO-d₆
4,5-diphenyl-2-oxazolethiol

    Assign.     Shift(ppm)

      A            13.7
      B     *1      7.53
      C     *2      7.50
      D     *2      7.43
      E     *1      7.39

     Hz     ppm     Int.

   5487.85  13.732    206
   3017.30   7.550    219
   3013.82   7.542    372
   3011.99   7.537    343
   3010.16   7.532    492
   3008.88   7.529    455
   3007.41   7.526    644
   3005.40   7.521    283
   3003.93   7.517    246
   3000.08   7.507    483
   2998.07   7.502    940
   2994.77   7.494    752
   2991.48   7.486    547
   2977.01   7.450    157
   2976.09   7.447    165
   2974.26   7.443    240
   2973.52   7.441    223
   2970.78   7.434    420
   2967.85   7.427    768
   2966.38   7.423   1000
   2964.55   7.418    426
   2961.44   7.411    737
   2960.70   7.409    767
   2958.51   7.403    331
   2956.67   7.399    407
   2955.57   7.396    392
   2954.11   7.392    515
   2948.43   7.378    174

KBr disc