CID 65615

Cloxypendyl

Structural Information

Molecular Formula

C₂₀H₂₅ClN₄OS

SMILES

C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2N=CC(=C4)Cl)CCO

InChI

InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2

InChIKey

VBTNUSHFBRTASB-UHFFFAOYSA-N

Compound name

2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 173
Patents: 404.14377 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]+	405.151046	192.1
[M+Na]+	427.132988	198.7
[M-H]-	403.136494	191.9
[M+NH4]+	422.177593	200.1
[M+K]+	443.106928	190.1
[M+H-H2O]+	387.141030	181.6
[M+HCOO]-	449.141971	192.1
[M+CH3COO]-	463.157621	198.2
[M+Na-2H]-	425.118436	193.3
[M]+	404.14322142	192.4
[M]-	404.14431858	192.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe