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

6
Annotation Hits: 126
References: 10801
Patents: 322.15036 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.15764	169.6
[M+Na]+	345.13958	184.1
[M+NH4]+	340.18418	182.5
[M+K]+	361.11352	171.5
[M-H]-	321.14308	172.4
[M+Na-2H]-	343.12503	171.2
[M]+	322.14981	173.3
[M]-	322.15091	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe