CID 123899

1,9-dimethylmethylene blue

Structural Information

Molecular Formula
C18H22N3S
SMILES
CC1=CC(=CC2=C1N=C3C(=CC(=[N+](C)C)C=C3S2)C)N(C)C
InChI
InChI=1S/C18H22N3S/c1-11-7-13(20(3)4)9-15-17(11)19-18-12(2)8-14(21(5)6)10-16(18)22-15/h7-10H,1-6H3/q+1
InChIKey
VVEWWLHKADXQQL-UHFFFAOYSA-N
Compound name
[7-(dimethylamino)-1,9-dimethylphenothiazin-3-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

82
References

2610
Patents

312.15344 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16072 170.3
[M+Na]+ 335.14266 179.5
[M-H]- 311.14616 177.7
[M+NH4]+ 330.18726 187.5
[M+K]+ 351.11660 169.8
[M+H-H2O]+ 295.15070 164.7
[M+HCOO]- 357.15164 187.5
[M+CH3COO]- 371.16729 213.7
[M+Na-2H]- 333.12811 176.2
[M]+ 312.15289 174.4
[M]- 312.15399 174.4
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