CID 206169

1-piperazinepropanol, 4-(5,6-dihydro(1)benzothiepino(2,3-b)pyridin-6-yl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula

C₂₀H₂₅N₃OS

SMILES

C1CN(CCN1CCCO)C2CC3=C(N=CC=C3)SC4=CC=CC=C24

InChI

InChI=1S/C20H25N3OS/c24-14-4-9-22-10-12-23(13-11-22)18-15-16-5-3-8-21-20(16)25-19-7-2-1-6-17(18)19/h1-3,5-8,18,24H,4,9-15H2

InChIKey

XCVGTEJELDQDOO-UHFFFAOYSA-N

Compound name

3-[4-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-6-yl)piperazin-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.17184 Da
Monoisotopic Mass: 2.6
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]+	356.179116	184.6
[M+Na]+	378.161058	188.8
[M-H]-	354.164564	187.1
[M+NH4]+	373.205663	194.3
[M+K]+	394.134998	186.0
[M+H-H2O]+	338.169100	174.9
[M+HCOO]-	400.170041	190.8
[M+CH3COO]-	414.185691	191.3
[M+Na-2H]-	376.146506	186.1
[M]+	355.17129142	179.1
[M]-	355.17238858	179.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.