CID 217891

8-ethoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate

Structural Information

Molecular Formula

C₂₁H₂₆N₂OS

SMILES

CCOC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C

InChI

InChI=1S/C21H26N2OS/c1-3-24-17-8-9-21-18(15-17)19(23-12-10-22(2)11-13-23)14-16-6-4-5-7-20(16)25-21/h4-9,15,19H,3,10-14H2,1-2H3

InChIKey

TYWXGBSIJSDHTI-UHFFFAOYSA-N

Compound name

1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.17657 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]+	355.183846	185.4
[M+Na]+	377.165788	190.2
[M-H]-	353.169294	190.7
[M+NH4]+	372.210393	197.3
[M+K]+	393.139728	188.3
[M+H-H2O]+	337.173830	176.7
[M+HCOO]-	399.174771	193.8
[M+CH3COO]-	413.190421	193.3
[M+Na-2H]-	375.151236	186.0
[M]+	354.17602142	181.8
[M]-	354.17711858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.