CID 155546385

Chembl4532079

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂

SMILES

CC1=NC2=C(C=C1)C(=O)C(=C(C2=O)Cl)N(C)C

InChI

InChI=1S/C12H11ClN2O2/c1-6-4-5-7-9(14-6)12(17)8(13)10(11(7)16)15(2)3/h4-5H,1-3H3

InChIKey

COJAIQLFSHBFKH-UHFFFAOYSA-N

Compound name

7-chloro-6-(dimethylamino)-2-methylquinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.0509 Da
Monoisotopic Mass: 2.3
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]+	251.05818	150.8
[M+Na]+	273.04012	162.5
[M-H]-	249.04362	156.3
[M+NH4]+	268.08472	169.9
[M+K]+	289.01406	158.7
[M+H-H2O]+	233.04816	144.8
[M+HCOO]-	295.04910	169.2
[M+CH3COO]-	309.06475	201.2
[M+Na-2H]-	271.02557	155.5
[M]+	250.05035	155.7
[M]-	250.05145	155.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.