CID 155537266

Chembl4474703

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂

SMILES

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

InChI

InChI=1S/C12H11ClN2O2/c1-2-5-14-10-8(13)11(16)7-4-3-6-15-9(7)12(10)17/h3-4,6,14H,2,5H2,1H3

InChIKey

HGFMTFBSHWSREJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.0509 Da
Monoisotopic Mass: 2.6
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]+	251.05818	151.9
[M+Na]+	273.04012	162.5
[M-H]-	249.04362	155.5
[M+NH4]+	268.08472	170.1
[M+K]+	289.01406	157.3
[M+H-H2O]+	233.04816	145.7
[M+HCOO]-	295.04910	169.8
[M+CH3COO]-	309.06475	196.5
[M+Na-2H]-	271.02557	157.9
[M]+	250.05035	155.1
[M]-	250.05145	155.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.