CID 5271202

Chembl163029

Structural Information

Molecular Formula

C₂₀H₂₇NO₄

SMILES

CCOC(=O)C1=CC(=CC=C1)OCCCCCCCC2=CC(=NO2)C

InChI

InChI=1S/C20H27NO4/c1-3-23-20(22)17-10-9-12-18(15-17)24-13-8-6-4-5-7-11-19-14-16(2)21-25-19/h9-10,12,14-15H,3-8,11,13H2,1-2H3

InChIKey

FBSYDXBAFKLCDB-UHFFFAOYSA-N

Compound name

ethyl 3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 345.194 Da
Monoisotopic Mass: 5.1
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]+	346.20128	185.6
[M+Na]+	368.18322	191.1
[M-H]-	344.18672	190.9
[M+NH4]+	363.22782	197.9
[M+K]+	384.15716	189.0
[M+H-H2O]+	328.19126	176.6
[M+HCOO]-	390.19220	206.5
[M+CH3COO]-	404.20785	212.1
[M+Na-2H]-	366.16867	186.0
[M]+	345.19345	193.7
[M]-	345.19455	193.7

Literature stripe

literature stripe

Patent stripe

patents stripe