CID 3025451

Brn 0053780

Structural Information

Molecular Formula

C₂₅H₂₇N₃S

SMILES

C1CN(CCN1CCN2C3=CC=CC=C3SC4=CC=CC=C42)CC5=CC=CC=C5

InChI

InChI=1S/C25H27N3S/c1-2-8-21(9-3-1)20-27-16-14-26(15-17-27)18-19-28-22-10-4-6-12-24(22)29-25-13-7-5-11-23(25)28/h1-13H,14-20H2

InChIKey

FDKWHSBJESCTKR-UHFFFAOYSA-N

Compound name

10-[2-(4-benzylpiperazin-1-yl)ethyl]phenothiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 401.19257 Da
Monoisotopic Mass: 5.1
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]+	402.199846	195.1
[M+Na]+	424.181788	200.0
[M-H]-	400.185294	200.0
[M+NH4]+	419.226393	203.4
[M+K]+	440.155728	191.1
[M+H-H2O]+	384.189830	182.5
[M+HCOO]-	446.190771	202.0
[M+CH3COO]-	460.206421	201.5
[M+Na-2H]-	422.167236	197.4
[M]+	401.19202142	191.5
[M]-	401.19311858	191.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.