CID 154699786

Ns00117519

Structural Information

Molecular Formula

C₂₀H₂₂N₂OS

SMILES

C1CN2CCC1(CC2)CN3C4=C(C=C(C=C4)O)SC5=CC=CC=C53

InChI

InChI=1S/C20H22N2OS/c23-15-5-6-17-19(13-15)24-18-4-2-1-3-16(18)22(17)14-20-7-10-21(11-8-20)12-9-20/h1-6,13,23H,7-12,14H2

InChIKey

MEVRIBHZYLUYGC-UHFFFAOYSA-N

Compound name

10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)phenothiazin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 338.1453 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]+	339.152576	167.5
[M+Na]+	361.134518	171.3
[M-H]-	337.138024	163.8
[M+NH4]+	356.179123	185.5
[M+K]+	377.108458	165.5
[M+H-H2O]+	321.142560	157.6
[M+HCOO]-	383.143501	166.9
[M+CH3COO]-	397.159151	173.9
[M+Na-2H]-	359.119966	178.2
[M]+	338.14475142	168.1
[M]-	338.14584858	168.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.