CID 170370

Acequinoline

Structural Information

Molecular Formula

C₁₄H₁₅NO₂

SMILES

CC1=C2C=CC(=CC2=NC(=C1C(=O)C)C)OC

InChI

InChI=1S/C14H15NO2/c1-8-12-6-5-11(17-4)7-13(12)15-9(2)14(8)10(3)16/h5-7H,1-4H3

InChIKey

JKZQRPQTPLGSDW-UHFFFAOYSA-N

Compound name

1-(7-methoxy-2,4-dimethylquinolin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 61
Patents: 229.11028 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]+	230.117556	149.8
[M+Na]+	252.099498	160.2
[M-H]-	228.103004	153.9
[M+NH4]+	247.144103	168.5
[M+K]+	268.073438	157.2
[M+H-H2O]+	212.107540	143.1
[M+HCOO]-	274.108481	170.9
[M+CH3COO]-	288.124131	195.2
[M+Na-2H]-	250.084946	154.7
[M]+	229.10973142	153.9
[M]-	229.11082858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe