CID 155531515

Chembl4465943

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂

SMILES

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

InChI

InChI=1S/C14H15ClN2O2/c1-7-5-6-8-10(16-7)13(19)9(15)11(12(8)18)17-14(2,3)4/h5-6,17H,1-4H3

InChIKey

XDBMHLHRNRSOTQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 278.0822 Da
Monoisotopic Mass: 3.1
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]+	279.089476	162.3
[M+Na]+	301.071418	173.4
[M-H]-	277.074924	166.3
[M+NH4]+	296.116023	179.8
[M+K]+	317.045358	168.3
[M+H-H2O]+	261.079460	156.7
[M+HCOO]-	323.080401	177.9
[M+CH3COO]-	337.096051	203.5
[M+Na-2H]-	299.056866	167.3
[M]+	278.08165142	166.1
[M]-	278.08274858	166.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.