CID 3069624

84964-52-3

Structural Information

Molecular Formula

C₂₆H₂₈N₂OS

SMILES

C1CN(CCN1CCO)C2=CC3=C(C=C2)C(C4=CC=CC=C4CS3)C5=CC=CC=C5

InChI

InChI=1S/C26H28N2OS/c29-17-16-27-12-14-28(15-13-27)22-10-11-24-25(18-22)30-19-21-8-4-5-9-23(21)26(24)20-6-2-1-3-7-20/h1-11,18,26,29H,12-17,19H2

InChIKey

SFPMALJGNZDAFS-UHFFFAOYSA-N

Compound name

2-[4-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 416.19223 Da
Monoisotopic Mass: 4.6
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]+	417.199506	203.4
[M+Na]+	439.181448	207.2
[M-H]-	415.184954	209.9
[M+NH4]+	434.226053	211.7
[M+K]+	455.155388	203.2
[M+H-H2O]+	399.189490	193.8
[M+HCOO]-	461.190431	210.1
[M+CH3COO]-	475.206081	209.3
[M+Na-2H]-	437.166896	203.5
[M]+	416.19168142	197.1
[M]-	416.19277858	197.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.