CID 718163

1,6-dimethyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)O)C

InChI

InChI=1S/C12H11NO3/c1-7-3-4-10-8(5-7)11(14)9(12(15)16)6-13(10)2/h3-6H,1-2H3,(H,15,16)

InChIKey

BRENAYCUDGIHED-UHFFFAOYSA-N

Compound name

1,6-dimethyl-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 66
Patents: 217.0739 Da
Monoisotopic Mass: 0.0
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]+	218.081176	143.3
[M+Na]+	240.063118	154.2
[M-H]-	216.066624	146.3
[M+NH4]+	235.107723	161.6
[M+K]+	256.037058	150.9
[M+H-H2O]+	200.071160	137.1
[M+HCOO]-	262.072101	163.9
[M+CH3COO]-	276.087751	188.1
[M+Na-2H]-	238.048566	148.8
[M]+	217.07335142	145.6
[M]-	217.07444858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe