CID 209473

19939-38-9

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl

InChI

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

InChIKey

HEMMOYWLEKLVJE-UHFFFAOYSA-N

Compound name

3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 360.10632 Da
Monoisotopic Mass: 3.0
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	182.7
[M+Na]+	383.095538	190.8
[M-H]-	359.099044	188.5
[M+NH4]+	378.140143	195.7
[M+K]+	399.069478	187.9
[M+H-H2O]+	343.103580	174.5
[M+HCOO]-	405.104521	187.7
[M+CH3COO]-	419.120171	191.5
[M+Na-2H]-	381.080986	183.3
[M]+	360.10577142	180.2
[M]-	360.10686858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe