CID 2729704

Oprea1_733388

Structural Information

Molecular Formula

C₁₇H₁₆N₂OS

SMILES

C1COCCN1C2=CC(=NC3=CC=CC=C32)C4=CC=CS4

InChI

InChI=1S/C17H16N2OS/c1-2-5-14-13(4-1)16(19-7-9-20-10-8-19)12-15(18-14)17-6-3-11-21-17/h1-6,11-12H,7-10H2

InChIKey

PAMYOMQUPSCXST-UHFFFAOYSA-N

Compound name

4-(2-thiophen-2-ylquinolin-4-yl)morpholine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 0
Patents: 296.09833 Da
Monoisotopic Mass: 3.3
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]+	297.105606	164.8
[M+Na]+	319.087548	173.9
[M-H]-	295.091054	173.6
[M+NH4]+	314.132153	179.4
[M+K]+	335.061488	169.2
[M+H-H2O]+	279.095590	156.3
[M+HCOO]-	341.096531	179.6
[M+CH3COO]-	355.112181	176.5
[M+Na-2H]-	317.072996	168.0
[M]+	296.09778142	165.4
[M]-	296.09887858	165.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.