3-Nitrosalicylic acid(85-38-1) MS
Product Name3-Nitrosalicylic acid
CAS85-38-1
Molecular FormulaC7H5NO5
Molecular Weight183.12
InChIInChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey WWWFHFGUOIQNJC-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC([N+]([O-])=O)=C1O
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MassMS-NW-0286 3-nitrosalicylic acid C7H5NO5 (Mass of molecular ion: 183)
Source Temperature: 200 °C Sample Temperature: 0 °C Direct, 75 eV
17.0 2.2 18.0 10.5 27.0 3.0 28.0 1.8 29.0 1.0 30.0 4.1 37.0 2.6 38.0 5.1 39.0 8.6 41.0 1.1 43.0 1.1 45.0 3.4 50.0 2.7 51.0 6.8 52.0 2.9 53.0 7.6 55.0 2.5 57.0 1.0 61.0 2.5 62.0 6.9 63.0 21.6 64.0 5.8 65.0 3.0 66.0 1.5 69.0 1.1 74.0 1.2 75.0 1.1 77.0 1.4 79.0 4.1 81.0 3.5 91.0 22.1 92.0 5.2 93.0 1.2 107.0 33.2 108.0 2.5 119.0 11.1 120.0 2.7 121.0 2.1 135.0 3.0 149.0 7.8 165.0 100.0 166.0 9.6 167.0 1.4 183.0 51.0 184.0 4.3
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H5 N O5 0.043 g : 0.5 ml DMSO-d6 3-nitrosalicylic acid 
Assign. Shift(ppm)
A *1 8.175 B *1 8.143 C 7.098 D 6.73 J(A,B)=1.9HZ. J(A,C)=J(B,C)=7.9HZ. THE PEAK OF D CONTAINS H2O SIGNAL IN THE SOLVENT.
Hz ppm Int.737.60 8.236 268 735.74 8.216 668 734.08 8.197 664 732.23 8.176 326 729.59 8.147 257 727.83 8.127 824 726.07 8.108 941 724.32 8.088 263 722.36 8.066 27 643.07 7.181 597 635.06 7.091 971 627.15 7.003 447 602.83 6.732 1000
KBr disc
nujol mull
