CID 3055927

1-piperazineethanol, 4-(10,11-dihydro-2-methyldibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula

C₂₁H₂₆N₂OS

SMILES

CC1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)N4CCN(CC4)CCO

InChI

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

InChIKey

HOEZLOUOKXIJDC-UHFFFAOYSA-N

Compound name

2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	185.2
[M+Na]+	377.165788	189.6
[M-H]-	353.169294	189.3
[M+NH4]+	372.210393	196.5
[M+K]+	393.139728	187.0
[M+H-H2O]+	337.173830	176.9
[M+HCOO]-	399.174771	192.2
[M+CH3COO]-	413.190421	192.5
[M+Na-2H]-	375.151236	185.6
[M]+	354.17602142	180.0
[M]-	354.17711858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.