CID 5276276

Schembl9740126

Structural Information

Molecular Formula

C₁₈H₁₇NO₂

SMILES

CC1=CC2=C(C=C1)N(C(=CC2=O)OC)CC3=CC=CC=C3

InChI

InChI=1S/C18H17NO2/c1-13-8-9-16-15(10-13)17(20)11-18(21-2)19(16)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

InChIKey

ASMUJJXOSGEGJM-UHFFFAOYSA-N

Compound name

1-benzyl-2-methoxy-6-methylquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 279.12592 Da
Monoisotopic Mass: 3.7
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]+	280.133196	164.2
[M+Na]+	302.115138	174.3
[M-H]-	278.118644	171.0
[M+NH4]+	297.159743	180.2
[M+K]+	318.089078	169.1
[M+H-H2O]+	262.123180	155.2
[M+HCOO]-	324.124121	186.1
[M+CH3COO]-	338.139771	176.7
[M+Na-2H]-	300.100586	170.2
[M]+	279.12537142	167.4
[M]-	279.12646858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe