CID 5271187

Chembl163303

Structural Information

Molecular Formula

C₁₇H₂₁NO₄

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCC2=CC(=NO2)C

InChI

InChI=1S/C17H21NO4/c1-3-20-17(19)14-7-9-15(10-8-14)21-11-5-4-6-16-12-13(2)18-22-16/h7-10,12H,3-6,11H2,1-2H3

InChIKey

XPGJIGYULBSLTH-UHFFFAOYSA-N

Compound name

ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 303.14706 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]+	304.15434	171.6
[M+Na]+	326.13628	178.5
[M-H]-	302.13978	177.5
[M+NH4]+	321.18088	185.7
[M+K]+	342.11022	177.0
[M+H-H2O]+	286.14432	163.3
[M+HCOO]-	348.14526	193.6
[M+CH3COO]-	362.16091	203.3
[M+Na-2H]-	324.12173	173.7
[M]+	303.14651	178.7
[M]-	303.14761	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe