CID 3052739

69231-67-0

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)Cl)N4CCNCC4)C=C1

InChI

InChI=1S/C19H21ClN2OS/c1-23-15-4-2-13-10-17(22-8-6-21-7-9-22)16-11-14(20)3-5-18(16)24-19(13)12-15/h2-5,11-12,17,21H,6-10H2,1H3

InChIKey

XZXWKYLSUJLBNZ-UHFFFAOYSA-N

Compound name

1-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 360.10632 Da
Monoisotopic Mass: 3.8
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]+	361.113596	181.7
[M+Na]+	383.095538	188.4
[M-H]-	359.099044	185.9
[M+NH4]+	378.140143	193.9
[M+K]+	399.069478	185.2
[M+H-H2O]+	343.103580	173.7
[M+HCOO]-	405.104521	185.3
[M+CH3COO]-	419.120171	189.7
[M+Na-2H]-	381.080986	182.9
[M]+	360.10577142	178.0
[M]-	360.10686858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe