CID 4078957

476483-65-5

Structural Information

Molecular Formula

C₂₀H₁₆ClN₃OS

SMILES

C1CC2=C(C(C(=C(N2C3=CC=CC=C3Cl)N)C#N)C4=CC=CS4)C(=O)C1

InChI

InChI=1S/C20H16ClN3OS/c21-13-5-1-2-6-14(13)24-15-7-3-8-16(25)19(15)18(12(11-22)20(24)23)17-9-4-10-26-17/h1-2,4-6,9-10,18H,3,7-8,23H2

InChIKey

QLKZZKNWTLCVRH-UHFFFAOYSA-N

Compound name

2-amino-1-(2-chlorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 381.07025 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]+	382.077526	197.9
[M+Na]+	404.059468	210.5
[M-H]-	380.062974	205.1
[M+NH4]+	399.104073	210.9
[M+K]+	420.033408	199.4
[M+H-H2O]+	364.067510	184.3
[M+HCOO]-	426.068451	205.0
[M+CH3COO]-	440.084101	206.1
[M+Na-2H]-	402.044916	194.6
[M]+	381.06970142	193.3
[M]-	381.07079858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.