CID 3045633

8-chloro-10-(4-ethylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin methanesulfonate

Structural Information

Molecular Formula

C₂₀H₂₃ClN₂S

SMILES

CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3

InChIKey

XHQHCGIOFLGRDM-UHFFFAOYSA-N

Compound name

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 358.12704 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]+	359.134316	183.2
[M+Na]+	381.116258	190.1
[M-H]-	357.119764	188.4
[M+NH4]+	376.160863	196.1
[M+K]+	397.090198	186.6
[M+H-H2O]+	341.124300	174.7
[M+HCOO]-	403.125241	187.6
[M+CH3COO]-	417.140891	191.5
[M+Na-2H]-	379.101706	183.9
[M]+	358.12649142	180.0
[M]-	358.12758858	180.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.