CID 72029

Mequitamium iodide

Structural Information

Molecular Formula
C21H25N2S
SMILES
C[N+]12CCC(CC1)C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53
InChI
InChI=1S/C21H25N2S/c1-23-12-10-16(11-13-23)17(15-23)14-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-9,16-17H,10-15H2,1H3/q+1
InChIKey
LRHZGVSONLULIX-UHFFFAOYSA-N
Compound name
10-[(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methyl]phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

65
Patents

337.17386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.18114 170.9
[M+Na]+ 360.16308 187.1
[M+NH4]+ 355.20768 186.2
[M+K]+ 376.13702 173.1
[M-H]- 336.16658 175.3
[M+Na-2H]- 358.14853 174.7
[M]+ 337.17331 175.8
[M]- 337.17441 175.8
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