CID 353825

Graveoline

Structural Information

Molecular Formula

C₁₇H₁₃NO₃

SMILES

CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3

InChIKey

COBBNRKBTCBWQP-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 23
References: 189
Patents: 279.08954 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]+	280.09682	160.5
[M+Na]+	302.07876	177.7
[M+NH4]+	297.12336	169.9
[M+K]+	318.05270	171.8
[M-H]-	278.08226	168.2
[M+Na-2H]-	300.06421	167.6
[M]+	279.08899	165.4
[M]-	279.09009	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe