CID 128354

105346-34-7

Structural Information

Molecular Formula

C₁₆H₁₈O₅

SMILES

CCOC(=O)CCC1C(=C(C(=O)O1)OC)C2=CC=CC=C2

InChI

InChI=1S/C16H18O5/c1-3-20-13(17)10-9-12-14(11-7-5-4-6-8-11)15(19-2)16(18)21-12/h4-8,12H,3,9-10H2,1-2H3

InChIKey

ODHJHYPKZNTPCS-UHFFFAOYSA-N

Compound name

ethyl 3-(4-methoxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 290.11542 Da
Monoisotopic Mass: 2.2
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]+	291.12270	165.0
[M+Na]+	313.10464	172.5
[M-H]-	289.10814	172.7
[M+NH4]+	308.14924	181.2
[M+K]+	329.07858	171.7
[M+H-H2O]+	273.11268	158.3
[M+HCOO]-	335.11362	187.6
[M+CH3COO]-	349.12927	200.6
[M+Na-2H]-	311.09009	166.5
[M]+	290.11487	171.1
[M]-	290.11597	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe