CID 5276278

Schembl9739150

Structural Information

Molecular Formula

C₁₇H₂₃NO₂

SMILES

CCCCCCCN1C2=CC=CC=C2C(=O)C=C1OC

InChI

InChI=1S/C17H23NO2/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)16(19)13-17(18)20-2/h7-8,10-11,13H,3-6,9,12H2,1-2H3

InChIKey

LZHFNQLMSNFAAR-UHFFFAOYSA-N

Compound name

1-heptyl-2-methoxyquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.17288 Da
Monoisotopic Mass: 4.8
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]+	274.18016	164.9
[M+Na]+	296.16210	173.3
[M-H]-	272.16560	167.8
[M+NH4]+	291.20670	181.5
[M+K]+	312.13604	169.0
[M+H-H2O]+	256.17014	157.0
[M+HCOO]-	318.17108	185.9
[M+CH3COO]-	332.18673	202.2
[M+Na-2H]-	294.14755	169.9
[M]+	273.17233	170.2
[M]-	273.17343	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe