CID 44420

Vufb-10682

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

CN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)O

InChI

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

InChIKey

IEOIQHRNTDAEDS-UHFFFAOYSA-N

Compound name

3-chloro-6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 360.10632 Da
Monoisotopic Mass: 4.0
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]+	361.113596	182.3
[M+Na]+	383.095538	189.8
[M-H]-	359.099044	186.9
[M+NH4]+	378.140143	194.8
[M+K]+	399.069478	186.8
[M+H-H2O]+	343.103580	174.5
[M+HCOO]-	405.104521	185.9
[M+CH3COO]-	419.120171	190.6
[M+Na-2H]-	381.080986	182.8
[M]+	360.10577142	179.0
[M]-	360.10686858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.