CID 3041857

6-methoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin 5-oxide methanesulfonate

Structural Information

Molecular Formula

C₂₀H₂₄N₂O₂S

SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=CC=C4OC

InChI

InChI=1S/C20H24N2O2S/c1-21-10-12-22(13-11-21)17-14-15-6-3-4-9-19(15)25(23)20-16(17)7-5-8-18(20)24-2/h3-9,17H,10-14H2,1-2H3

InChIKey

WICVSVXLNUNOAN-UHFFFAOYSA-N

Compound name

1-methoxy-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: 0
Patents: 356.15585 Da
Monoisotopic Mass: 2.4
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]+	357.163126	184.8
[M+Na]+	379.145068	190.8
[M-H]-	355.148574	190.7
[M+NH4]+	374.189673	196.8
[M+K]+	395.119008	189.4
[M+H-H2O]+	339.153110	176.3
[M+HCOO]-	401.154051	193.7
[M+CH3COO]-	415.169701	193.2
[M+Na-2H]-	377.130516	185.3
[M]+	356.15530142	181.9
[M]-	356.15639858	181.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.