CID 211102

22261-67-2

Structural Information

Molecular Formula

C₂₄H₃₄N₂O₂S

SMILES

CC(C)CCOC(CN1CCN(CC1)CCC(=O)C2=CC=CS2)C3=CC=CC=C3

InChI

InChI=1S/C24H34N2O2S/c1-20(2)11-17-28-23(21-7-4-3-5-8-21)19-26-15-13-25(14-16-26)12-10-22(27)24-9-6-18-29-24/h3-9,18,20,23H,10-17,19H2,1-2H3

InChIKey

SAIMFRPVONINIA-UHFFFAOYSA-N

Compound name

3-[4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl]-1-thiophen-2-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 414.2341 Da
Monoisotopic Mass: 4.5
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]+	415.241376	203.3
[M+Na]+	437.223318	204.2
[M-H]-	413.226824	208.3
[M+NH4]+	432.267923	212.3
[M+K]+	453.197258	199.5
[M+H-H2O]+	397.231360	193.1
[M+HCOO]-	459.232301	212.3
[M+CH3COO]-	473.247951	223.9
[M+Na-2H]-	435.208766	196.6
[M]+	414.23355142	203.9
[M]-	414.23464858	203.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.