CID 210442

21263-10-5

Structural Information

Molecular Formula

C₂₄H₃₄N₂O₂S

SMILES

CC(CN1CCN(CC1)C(CC2=CC=CC=C2)OC(C)(C)C)C(=O)C3=CC=CS3

InChI

InChI=1S/C24H34N2O2S/c1-19(23(27)21-11-8-16-29-21)18-25-12-14-26(15-13-25)22(28-24(2,3)4)17-20-9-6-5-7-10-20/h5-11,16,19,22H,12-15,17-18H2,1-4H3

InChIKey

CHDAVYDDSOPJPB-UHFFFAOYSA-N

Compound name

2-methyl-3-[4-[1-[(2-methylpropan-2-yl)oxy]-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: 4.9
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	203.4
[M+Na]+	437.223318	204.8
[M-H]-	413.226824	208.8
[M+NH4]+	432.267923	212.7
[M+K]+	453.197258	200.7
[M+H-H2O]+	397.231360	194.0
[M+HCOO]-	459.232301	210.9
[M+CH3COO]-	473.247951	223.7
[M+Na-2H]-	435.208766	197.9
[M]+	414.23355142	203.6
[M]-	414.23464858	203.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.