CID 155562497

Chembl4570611

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂

SMILES

CCCNC1=C(C(=O)C2=C(C1=O)C=CC(=N2)C)Cl

InChI

InChI=1S/C13H13ClN2O2/c1-3-6-15-11-9(14)13(18)10-8(12(11)17)5-4-7(2)16-10/h4-5,15H,3,6H2,1-2H3

InChIKey

XMGIDPXJZUUDOG-UHFFFAOYSA-N

Compound name

7-chloro-2-methyl-6-(propylamino)quinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 264.06656 Da
Monoisotopic Mass: 3.0
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]+	265.073836	156.6
[M+Na]+	287.055778	167.7
[M-H]-	263.059284	160.3
[M+NH4]+	282.100383	174.5
[M+K]+	303.029718	162.3
[M+H-H2O]+	247.063820	150.5
[M+HCOO]-	309.064761	174.1
[M+CH3COO]-	323.080411	200.8
[M+Na-2H]-	285.041226	161.3
[M]+	264.06601142	160.5
[M]-	264.06710858	160.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.