CID 5271191

Chembl349984

Structural Information

Molecular Formula

C₂₁H₂₉NO₄

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCCCCCC2=CC(=NO2)C

InChI

InChI=1S/C21H29NO4/c1-3-24-21(23)18-11-13-19(14-12-18)25-15-9-7-5-4-6-8-10-20-16-17(2)22-26-20/h11-14,16H,3-10,15H2,1-2H3

InChIKey

WPPJJIWWSXEITJ-UHFFFAOYSA-N

Compound name

ethyl 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 359.20966 Da
Monoisotopic Mass: 5.6
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]+	360.21694	190.2
[M+Na]+	382.19888	195.3
[M-H]-	358.20238	195.3
[M+NH4]+	377.24348	201.9
[M+K]+	398.17282	192.9
[M+H-H2O]+	342.20692	181.0
[M+HCOO]-	404.20786	210.7
[M+CH3COO]-	418.22351	215.1
[M+Na-2H]-	380.18433	190.1
[M]+	359.20911	198.6
[M]-	359.21021	198.6

Literature stripe

literature stripe

Patent stripe

patents stripe