CID 4139

Methylene blue cation

Structural Information

Molecular Formula

C₁₆H₁₈N₃S

SMILES

CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2

InChI

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

InChIKey

RBTBFTRPCNLSDE-UHFFFAOYSA-N

Compound name

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 12425
References: 150627
Patents: 284.12213 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	285.12941	157.9
[M+Na]+	307.11135	174.6
[M+NH4]+	302.15595	169.4
[M+K]+	323.08529	165.1
[M-H]-	283.11485	165.5
[M+Na-2H]-	305.09680	167.4
[M]+	284.12158	163.5
[M]-	284.12268	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe