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

126
References

11123
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

literature stripe

Patent stripe

patents stripe