CID 204786

1-piperazinepropanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)

Structural Information

Molecular Formula

C₂₁H₂₆N₂OS

SMILES

C1CN(CCN1CCCO)C2CC3=CC=CC=C3SC4=CC=CC=C24

InChI

InChI=1S/C21H26N2OS/c24-15-5-10-22-11-13-23(14-12-22)19-16-17-6-1-3-8-20(17)25-21-9-4-2-7-18(19)21/h1-4,6-9,19,24H,5,10-16H2

InChIKey

CVUZIXLGMISYEM-UHFFFAOYSA-N

Compound name

3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 354.17657 Da
Monoisotopic Mass: 3.4
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]+	355.183846	184.5
[M+Na]+	377.165788	188.2
[M-H]-	353.169294	188.3
[M+NH4]+	372.210393	195.6
[M+K]+	393.139728	185.4
[M+H-H2O]+	337.173830	176.1
[M+HCOO]-	399.174771	191.6
[M+CH3COO]-	413.190421	191.5
[M+Na-2H]-	375.151236	185.6
[M]+	354.17602142	178.9
[M]-	354.17711858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe