CID 735358

53164-36-6

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=C(C2=C(C=C1)C(=O)C(=CN2)C(=O)O)C

InChI

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

InChIKey

NDYCTYRHTJYACP-UHFFFAOYSA-N

Compound name

7,8-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 217.0739 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]+	218.08118	144.1
[M+Na]+	240.06312	154.7
[M-H]-	216.06662	145.8
[M+NH4]+	235.10772	161.7
[M+K]+	256.03706	150.4
[M+H-H2O]+	200.07116	138.2
[M+HCOO]-	262.07210	163.2
[M+CH3COO]-	276.08775	185.7
[M+Na-2H]-	238.04857	149.1
[M]+	217.07335	144.6
[M]-	217.07445	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe