CID 46006640

Ru-ski 43

Structural Information

Molecular Formula

C₂₂H₃₀N₂O₂S

SMILES

CCC(C)CNCC(=O)N1CCC2=C(C1COC3=CC=CC(=C3)C)C=CS2

InChI

InChI=1S/C22H30N2O2S/c1-4-16(2)13-23-14-22(25)24-10-8-21-19(9-11-27-21)20(24)15-26-18-7-5-6-17(3)12-18/h5-7,9,11-12,16,20,23H,4,8,10,13-15H2,1-3H3

InChIKey

AEENEMOEBJOKGN-UHFFFAOYSA-N

Compound name

2-(2-methylbutylamino)-1-[4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 31
Patents: 386.2028 Da
Monoisotopic Mass: 4.3
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]+	387.210076	195.2
[M+Na]+	409.192018	199.2
[M-H]-	385.195524	200.3
[M+NH4]+	404.236623	208.5
[M+K]+	425.165958	194.2
[M+H-H2O]+	369.200060	186.9
[M+HCOO]-	431.201001	207.8
[M+CH3COO]-	445.216651	222.8
[M+Na-2H]-	407.177466	191.7
[M]+	386.20225142	198.1
[M]-	386.20334858	198.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.