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
10
Annotation Hits

12592
References

129694
Patents

284.12213 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.12941 160.9
[M+Na]+ 307.11135 169.4
[M-H]- 283.11485 168.0
[M+NH4]+ 302.15595 178.7
[M+K]+ 323.08529 160.1
[M+H-H2O]+ 267.11939 155.4
[M+HCOO]- 329.12033 179.0
[M+CH3COO]- 343.13598 205.5
[M+Na-2H]- 305.09680 169.2
[M]+ 284.12158 163.6
[M]- 284.12268 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.