CID 204788

1-piperazinepropanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, acetate (ester), maleate (1:2)

Structural Information

Molecular Formula

C₂₃H₂₈N₂O₂S

SMILES

CC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24

InChI

InChI=1S/C23H28N2O2S/c1-18(26)27-16-6-11-24-12-14-25(15-13-24)21-17-19-7-2-4-9-22(19)28-23-10-5-3-8-20(21)23/h2-5,7-10,21H,6,11-17H2,1H3

InChIKey

HYBZUNSEZJRILK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 396.18716 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]+	397.194436	195.2
[M+Na]+	419.176378	198.1
[M-H]-	395.179884	199.9
[M+NH4]+	414.220983	205.0
[M+K]+	435.150318	196.5
[M+H-H2O]+	379.184420	186.2
[M+HCOO]-	441.185361	202.4
[M+CH3COO]-	455.201011	201.7
[M+Na-2H]-	417.161826	194.9
[M]+	396.18661142	191.9
[M]-	396.18770858	191.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.