Spectrum KO009117 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
KO009117
2011.05.10 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID M047
284.12214
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.9
LC/MSD Trap Control and Data Analysis
positive
2.164644827015569
0.4195816290911125
284
[M+H]+
3977.341535530709 ppm
-1.1295649960907213 Da