CID 3042856

60644-96-4

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₂S

SMILES

CCC(=O)C1(CCN(CC1)CCC2=CC=CS2)N(C3=CC=CC=C3)C(=O)CC

InChI

InChI=1S/C23H30N2O2S/c1-3-21(26)23(25(22(27)4-2)19-9-6-5-7-10-19)13-16-24(17-14-23)15-12-20-11-8-18-28-20/h5-11,18H,3-4,12-17H2,1-2H3

InChIKey

XIWFSYHQMJMNBR-UHFFFAOYSA-N

Compound name

N-phenyl-N-[4-propanoyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 398.2028 Da
Monoisotopic Mass: 4.0
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]+	399.210076	198.6
[M+Na]+	421.192018	200.8
[M-H]-	397.195524	206.7
[M+NH4]+	416.236623	212.0
[M+K]+	437.165958	197.0
[M+H-H2O]+	381.200060	189.4
[M+HCOO]-	443.201001	211.9
[M+CH3COO]-	457.216651	224.0
[M+Na-2H]-	419.177466	194.9
[M]+	398.20225142	199.2
[M]-	398.20334858	199.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe