CID 4066

Mequitazine

Structural Information

Molecular Formula
C20H22N2S
SMILES
C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53
InChI
InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
InChIKey
HOKDBMAJZXIPGC-UHFFFAOYSA-N
Compound name
10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

127
References

13102
Patents

322.15036 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15764 162.3
[M+Na]+ 345.13958 165.5
[M-H]- 321.14308 159.7
[M+NH4]+ 340.18418 179.7
[M+K]+ 361.11352 159.8
[M+H-H2O]+ 305.14762 152.8
[M+HCOO]- 367.14856 163.1
[M+CH3COO]- 381.16421 169.2
[M+Na-2H]- 343.12503 172.1
[M]+ 322.14981 162.6
[M]- 322.15091 162.6
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.