CID 490092

Chembl152220

Structural Information

Molecular Formula

C₁₉H₂₂O₅

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(O2)C

InChI

InChI=1S/C19H22O5/c1-3-22-19(21)15-8-10-16(11-9-15)23-13-5-4-6-17(20)18-12-7-14(2)24-18/h7-12H,3-6,13H2,1-2H3

InChIKey

SNODIIYFOANIQX-UHFFFAOYSA-N

Compound name

ethyl 4-[5-(5-methylfuran-2-yl)-5-oxopentoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 330.14673 Da
Monoisotopic Mass: 3.9
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]+	331.154006	179.0
[M+Na]+	353.135948	184.9
[M-H]-	329.139454	186.1
[M+NH4]+	348.180553	193.1
[M+K]+	369.109888	183.7
[M+H-H2O]+	313.143990	171.4
[M+HCOO]-	375.144931	201.0
[M+CH3COO]-	389.160581	208.8
[M+Na-2H]-	351.121396	179.1
[M]+	330.14618142	186.4
[M]-	330.14727858	186.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.