CID 11044132

Graveolinine

Structural Information

Molecular Formula

C₁₇H₁₃NO₃

SMILES

COC1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4

InChI

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

InChIKey

QGCORDIPOBZNKC-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 9
Patents: 279.08954 Da
Monoisotopic Mass: 3.9
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	161.2
[M+Na]+	302.07876	177.9
[M+NH4]+	297.12336	170.9
[M+K]+	318.05270	171.9
[M-H]-	278.08226	169.0
[M+Na-2H]-	300.06421	168.5
[M]+	279.08899	166.1
[M]-	279.09009	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe