CID 3087551

115041-65-1

Structural Information

Molecular Formula

C₂₃H₂₉N₃OS

SMILES

CC(=O)NC1=CC=C(C=C1)SCCCN2CCN3CC4=CC=CC=C4CC3C2

InChI

InChI=1S/C23H29N3OS/c1-18(27)24-21-7-9-23(10-8-21)28-14-4-11-25-12-13-26-16-20-6-3-2-5-19(20)15-22(26)17-25/h2-3,5-10,22H,4,11-17H2,1H3,(H,24,27)

InChIKey

LOSJSHDZOOHNFJ-UHFFFAOYSA-N

Compound name

N-[4-[3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)propylsulfanyl]phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 395.20312 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]+	396.210396	192.5
[M+Na]+	418.192338	195.7
[M-H]-	394.195844	195.6
[M+NH4]+	413.236943	202.6
[M+K]+	434.166278	188.7
[M+H-H2O]+	378.200380	182.1
[M+HCOO]-	440.201321	200.3
[M+CH3COO]-	454.216971	199.0
[M+Na-2H]-	416.177786	193.8
[M]+	395.20257142	190.2
[M]-	395.20366858	190.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.