CID 154699806

Ns00117537

Structural Information

Molecular Formula

C₂₀H₂₂N₂OS

SMILES

C1CN2CCC1(CC2)CN3C4=CC=CC=C4S(=O)C5=CC=CC=C53

InChI

InChI=1S/C20H22N2OS/c23-24-18-7-3-1-5-16(18)22(17-6-2-4-8-19(17)24)15-20-9-12-21(13-10-20)14-11-20/h1-8H,9-15H2

InChIKey

MWWBJGJQWARQIT-UHFFFAOYSA-N

Compound name

10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)phenothiazine 5-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 338.1453 Da
Monoisotopic Mass: 3.2
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]+	339.152576	167.9
[M+Na]+	361.134518	172.2
[M-H]-	337.138024	165.4
[M+NH4]+	356.179123	186.4
[M+K]+	377.108458	166.5
[M+H-H2O]+	321.142560	157.3
[M+HCOO]-	383.143501	168.7
[M+CH3COO]-	397.159151	174.8
[M+Na-2H]-	359.119966	178.6
[M]+	338.14475142	169.2
[M]-	338.14584858	169.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.