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

0
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

literature stripe

Patent stripe

patents stripe