CID 4651674

311334-36-8

Structural Information

Molecular Formula

C₂₁H₁₇ClN₄O

SMILES

C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CN=CC=C4)C(=O)C1

InChI

InChI=1S/C21H17ClN4O/c22-14-6-8-15(9-7-14)26-17-4-1-5-18(27)20(17)19(16(11-23)21(26)24)13-3-2-10-25-12-13/h2-3,6-10,12,19H,1,4-5,24H2

InChIKey

INMHXFUBNIPSFA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 376.1091 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]+	377.116376	193.8
[M+Na]+	399.098318	204.8
[M-H]-	375.101824	198.1
[M+NH4]+	394.142923	202.6
[M+K]+	415.072258	193.6
[M+H-H2O]+	359.106360	177.0
[M+HCOO]-	421.107301	202.6
[M+CH3COO]-	435.122951	200.8
[M+Na-2H]-	397.083766	194.2
[M]+	376.10855142	186.3
[M]-	376.10964858	186.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.