CID 155553354

Chembl4547629

Structural Information

Molecular Formula

C₂₂H₂₃ClN₂O₂

SMILES

CCCCCCCC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)N=CC=C3)Cl

InChI

InChI=1S/C22H23ClN2O2/c1-2-3-4-5-6-8-15-10-12-16(13-11-15)25-20-18(23)21(26)17-9-7-14-24-19(17)22(20)27/h7,9-14,25H,2-6,8H2,1H3

InChIKey

PYQWDVGOHUJEGK-UHFFFAOYSA-N

Compound name

6-chloro-7-(4-heptylanilino)quinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 382.1448 Da
Monoisotopic Mass: 6.8
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]+	383.152076	192.9
[M+Na]+	405.134018	201.1
[M-H]-	381.137524	198.5
[M+NH4]+	400.178623	205.2
[M+K]+	421.107958	193.2
[M+H-H2O]+	365.142060	183.6
[M+HCOO]-	427.143001	208.5
[M+CH3COO]-	441.158651	223.5
[M+Na-2H]-	403.119466	195.1
[M]+	382.14425142	197.4
[M]-	382.14534858	197.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.