CID 75890

Methylene green

Structural Information

Molecular Formula
C16H17N4O2S
SMILES
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N4O2S/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22/h5-9H,1-4H3/q+1
InChIKey
JICGHBSILZBPAI-UHFFFAOYSA-N
Compound name
[7-(dimethylamino)-4-nitrophenothiazin-3-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

3460
Patents

329.1072 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11448 167.1
[M+Na]+ 352.09642 183.1
[M+NH4]+ 347.14102 177.0
[M+K]+ 368.07036 177.4
[M-H]- 328.09992 174.9
[M+Na-2H]- 350.08187 175.1
[M]+ 329.10665 172.4
[M]- 329.10775 172.4
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

patents stripe