CID 13353976

Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-methoxyethyl)-, ethanedioate (1:1)

Structural Information

Molecular Formula

C₂₁H₂₆N₂OS

SMILES

COCCN1CCN(CC1)C2C3=CC=CC=C3CSC4=CC=CC=C24

InChI

InChI=1S/C21H26N2OS/c1-24-15-14-22-10-12-23(13-11-22)21-18-7-3-2-6-17(18)16-25-20-9-5-4-8-19(20)21/h2-9,21H,10-16H2,1H3

InChIKey

NJMJOYTZYSTFTB-UHFFFAOYSA-N

Compound name

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-methoxyethyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.17657 Da
Monoisotopic Mass: 3.2
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	184.9
[M+Na]+	377.165788	188.9
[M-H]-	353.169294	189.8
[M+NH4]+	372.210393	196.5
[M+K]+	393.139728	186.8
[M+H-H2O]+	337.173830	176.0
[M+HCOO]-	399.174771	193.3
[M+CH3COO]-	413.190421	192.4
[M+Na-2H]-	375.151236	186.1
[M]+	354.17602142	180.8
[M]-	354.17711858	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.