CID 210833

21728-67-6

Structural Information

Molecular Formula

C₂₂H₂₅NS

SMILES

C1CCN(CC1)CC2=C(C3=CC=CC=C3SCC2)C4=CC=CC=C4

InChI

InChI=1S/C22H25NS/c1-3-9-18(10-4-1)22-19(17-23-14-7-2-8-15-23)13-16-24-21-12-6-5-11-20(21)22/h1,3-6,9-12H,2,7-8,13-17H2

InChIKey

XPMHIFSUJOBICL-UHFFFAOYSA-N

Compound name

1-[(5-phenyl-2,3-dihydro-1-benzothiepin-4-yl)methyl]piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 335.17078 Da
Monoisotopic Mass: 4.7
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]+	336.178056	182.6
[M+Na]+	358.159998	185.3
[M-H]-	334.163504	190.6
[M+NH4]+	353.204603	194.8
[M+K]+	374.133938	182.8
[M+H-H2O]+	318.168040	174.4
[M+HCOO]-	380.168981	193.2
[M+CH3COO]-	394.184631	190.5
[M+Na-2H]-	356.145446	182.9
[M]+	335.17023142	175.3
[M]-	335.17132858	175.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe