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

69
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 166.7
[M+Na]+ 360.16308 169.8
[M-H]- 336.16658 164.2
[M+NH4]+ 355.20768 185.1
[M+K]+ 376.13702 158.6
[M+H-H2O]+ 320.17112 158.3
[M+HCOO]- 382.17206 166.5
[M+CH3COO]- 396.18771 173.1
[M+Na-2H]- 358.14853 178.5
[M]+ 337.17331 165.8
[M]- 337.17441 165.8
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