CID 208165

8-chloro-10-pyrrolidino-10,11-dihydrodibenzo(b,f)thiepin hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₈ClNS

SMILES

C1CCN(C1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C18H18ClNS/c19-14-7-8-18-15(12-14)16(20-9-3-4-10-20)11-13-5-1-2-6-17(13)21-18/h1-2,5-8,12,16H,3-4,9-11H2

InChIKey

JZJPYYZXLZVKPS-UHFFFAOYSA-N

Compound name

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.08484 Da
Monoisotopic Mass: 5.0
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]+	316.092116	173.8
[M+Na]+	338.074058	181.9
[M-H]-	314.077564	181.4
[M+NH4]+	333.118663	191.5
[M+K]+	354.047998	178.2
[M+H-H2O]+	298.082100	167.8
[M+HCOO]-	360.083041	182.4
[M+CH3COO]-	374.098691	184.2
[M+Na-2H]-	336.059506	174.0
[M]+	315.08429142	171.5
[M]-	315.08538858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.