CID 3007738

Chembl167668

Structural Information

Molecular Formula

C₁₈H₂₁NO₄

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CNC=C2

InChI

InChI=1S/C18H21NO4/c1-2-22-18(21)14-6-8-16(9-7-14)23-12-4-3-5-17(20)15-10-11-19-13-15/h6-11,13,19H,2-5,12H2,1H3

InChIKey

HZPWGRSEDAMALN-UHFFFAOYSA-N

Compound name

ethyl 4-[5-oxo-5-(1H-pyrrol-3-yl)pentoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 315.14706 Da
Monoisotopic Mass: 2.9
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]+	316.154336	175.6
[M+Na]+	338.136278	180.4
[M-H]-	314.139784	179.0
[M+NH4]+	333.180883	189.2
[M+K]+	354.110218	176.9
[M+H-H2O]+	298.144320	167.1
[M+HCOO]-	360.145261	195.8
[M+CH3COO]-	374.160911	202.6
[M+Na-2H]-	336.121726	175.5
[M]+	315.14651142	178.8
[M]-	315.14760858	178.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.