CID 5272764

Schembl9804051

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂

SMILES

CC1=CC(=NC2=CC=CC=C12)OCCCCCCCC3=CC(=NO3)C

InChI

InChI=1S/C21H26N2O2/c1-16-14-21(22-20-12-8-7-11-19(16)20)24-13-9-5-3-4-6-10-18-15-17(2)23-25-18/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3

InChIKey

UMNXALALSLYKJK-UHFFFAOYSA-N

Compound name

3-methyl-5-[7-(4-methylquinolin-2-yl)oxyheptyl]-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 338.19943 Da
Monoisotopic Mass: 5.9
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]+	339.206706	184.3
[M+Na]+	361.188648	192.9
[M-H]-	337.192154	189.8
[M+NH4]+	356.233253	197.0
[M+K]+	377.162588	188.3
[M+H-H2O]+	321.196690	174.4
[M+HCOO]-	383.197631	205.0
[M+CH3COO]-	397.213281	212.8
[M+Na-2H]-	359.174096	187.9
[M]+	338.19888142	192.2
[M]-	338.19997858	192.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe