CID 15589395

Chebi:157778

Structural Information

Molecular Formula

C₁₆H₂₀BrNO₂

SMILES

CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1O)Br

InChI

InChI=1S/C16H20BrNO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3

InChIKey

CWANSYKGRXASKS-UHFFFAOYSA-N

Compound name

3-bromo-2-heptyl-1-hydroxyquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.06775 Da
Monoisotopic Mass: 5.4
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]+	338.07503	170.4
[M+Na]+	360.05697	182.1
[M-H]-	336.06047	174.9
[M+NH4]+	355.10157	187.7
[M+K]+	376.03091	169.0
[M+H-H2O]+	320.06501	169.2
[M+HCOO]-	382.06595	187.8
[M+CH3COO]-	396.08160	206.6
[M+Na-2H]-	358.04242	175.5
[M]+	337.06720	192.2
[M]-	337.06830	192.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.