Spectrum KO003417 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
KO003417
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID M047
284.12214
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
positive
0.13510840779795721
0.039723777433913615
285
[M+H]+
454.6140213709518 ppm
-0.12956499609072125 Da