CID 162426

Mequitazine sulfoxide

Structural Information

Molecular Formula
C20H22N2OS
SMILES
C1CN2CCC1C(C2)CN3C4=CC=CC=C4S(=O)C5=CC=CC=C53
InChI
InChI=1S/C20H22N2OS/c23-24-19-7-3-1-5-17(19)22(18-6-2-4-8-20(18)24)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
InChIKey
GWHIBUGIPBSCCU-UHFFFAOYSA-N
Compound name
10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine 5-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

338.1453 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 167.0
[M+Na]+ 361.13452 170.9
[M-H]- 337.13802 164.6
[M+NH4]+ 356.17912 183.8
[M+K]+ 377.10846 165.3
[M+H-H2O]+ 321.14256 157.6
[M+HCOO]- 383.14350 167.9
[M+CH3COO]- 397.15915 173.9
[M+Na-2H]- 359.11997 176.3
[M]+ 338.14475 168.4
[M]- 338.14585 168.4
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

No patent data available for this compound.