Methylene Blue(61-73-4) MS
Product NameMethylene Blue
CAS61-73-4
Molecular FormulaC16H18ClN3S
Molecular Weight319.85
InChIInChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKey CXKWCBBOMKCUKX-UHFFFAOYSA-M
SmilesC12C=C(C=CC=1N=C1C=C/C(=[N+](\C)/C)/C=C1S2)N(C)C.[Cl-]
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Assign. Shift(ppm)
A 7.837 B 7.44 C 7.44 D 3.349 Assigned with HMQC and HMBC.Spectral Code: 1H NMR : in DMSO-d6
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ppm Int. Assign.
153.67 642 1 137.64 685 2 134.82 506 3 133.35 516 4 118.83 610 5 106.63 662 6 40.95 1000 7 Assigned with HMQC and HMBC.Spectral Code: 13C NMR : in DMSO-d6
