CID 4997073

2-amino-1-(4-methoxyphenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula

C₂₁H₁₉N₃O₂S

SMILES

COC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CSC=C4)C(=O)CCC3

InChI

InChI=1S/C21H19N3O2S/c1-26-15-7-5-14(6-8-15)24-17-3-2-4-18(25)20(17)19(13-9-10-27-12-13)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3

InChIKey

NDFIYAGDHYAKGA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.1198 Da
Monoisotopic Mass: 3.4
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]+	378.127076	196.5
[M+Na]+	400.109018	207.5
[M-H]-	376.112524	203.6
[M+NH4]+	395.153623	208.6
[M+K]+	416.082958	198.3
[M+H-H2O]+	360.117060	182.0
[M+HCOO]-	422.118001	207.6
[M+CH3COO]-	436.133651	204.6
[M+Na-2H]-	398.094466	193.5
[M]+	377.11925142	191.3
[M]-	377.12034858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.