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
4
Annotation Hits

33
References

3688
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 169.3
[M+Na]+ 352.09642 175.6
[M-H]- 328.09992 176.0
[M+NH4]+ 347.14102 183.6
[M+K]+ 368.07036 162.8
[M+H-H2O]+ 312.10446 167.6
[M+HCOO]- 374.10540 187.5
[M+CH3COO]- 388.12105 208.1
[M+Na-2H]- 350.08187 178.7
[M]+ 329.10665 170.0
[M]- 329.10775 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe