3-NITROBENZAMIDINE HYDROCHLORIDE(56406-50-9) MS
Product Name3-NITROBENZAMIDINE HYDROCHLORIDE
CAS56406-50-9
Molecular FormulaC7H8ClN3O2
Molecular Weight201.61
InChIInChI=1S/C7H7N3O2.ClH/c8-7(9)5-2-1-3-6(4-5)10(11)12;/h1-4H,(H3,8,9);1H
InChIKey DKNQVJWYIUJWNC-UHFFFAOYSA-N
SmilesC1(C(=N)N)C=CC=C([N+]([O-])=O)C=1.Cl
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MassMS-NW-6864 m-nitrobenzamidine hydrochloride C7H7N3O2 HCl (Mass of molecular ion: 165)
Source Temperature: 200 °C Sample Temperature: 160 °C Direct, 75 eV
16.0 1.2 17.0 4.5 18.0 10.0 27.0 2.2 28.0 4.5 30.0 5.7 35.0 6.1 36.0 43.7 37.0 2.4 38.0 14.3 39.0 5.4 41.0 1.0 42.0 1.6 43.0 51.9 44.0 1.3 46.0 1.0 49.0 1.3 50.0 22.3 51.0 16.7 52.0 5.2 53.0 1.1 61.0 1.3 62.0 2.2 63.0 5.0 64.0 3.8 65.0 11.5 66.0 1.4 73.0 1.5 74.0 8.7 75.0 15.7 76.0 34.7 77.0 14.2 78.0 1.4 80.0 1.1 90.0 3.9 91.0 5.8 92.0 7.8 93.0 1.0 102.0 26.8 103.0 67.2 104.0 5.7 117.0 1.1 118.0 5.7 119.0 100.0 120.0 9.2 148.0 8.6 149.0 48.1 150.0 4.6 165.0 80.5 166.0 7.7
90 MHz in D2O
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1H NMR 89.56 MHz C7 H7 N3 O2 0.048 g : 0.5 ml D2O m-nitrobenzamidine hydrochloride 
Assign. Shift(ppm)
A 8.71 B 8.63 C 8.239 D 7.935 SOLVENT PEAK REMOVED
Hz ppm Int.783.31 8.747 375 782.69 8.740 451 781.00 8.721 1000 780.44 8.715 723 779.31 8.702 822 778.63 8.694 668 777.56 8.683 589 776.31 8.669 617 775.31 8.657 275 774.06 8.643 226 769.50 8.593 562 768.25 8.579 626 767.25 8.567 445 766.00 8.553 404 744.06 8.308 341 742.88 8.295 453 742.38 8.290 367 741.13 8.276 320 736.25 8.221 656 735.06 8.208 701 734.50 8.202 674 733.25 8.188 471 717.31 8.010 764 716.69 8.003 618 709.25 7.920 870 701.38 7.832 332 700.75 7.825 291
in D2O
KBr disc
nujol mull
