Spectrum KO009120 for Methylene blue

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C16H18N3S/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/q+1
RBTBFTRPCNLSDE-UHFFFAOYSA-N
[C16H18N3S]+
284.1215949960907
N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)N(C)C

Mass Spectral Metadata

NameValue
KO009120
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
284.12214
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.90/0.75
LC/MSD Trap Control and Data Analysis
positive
284/241
[M+H]+
1.7351085492188352
0.7235964676613854
241.0
[M+H]+
183110.22819954655 ppm
-44.12956499609072 Da