CID 12170452

Ethyl 4,5-dimethyl-2-phenylfuran-3-carboxylate

Structural Information

Molecular Formula

C₁₅H₁₆O₃

SMILES

CCOC(=O)C1=C(OC(=C1C)C)C2=CC=CC=C2

InChI

InChI=1S/C15H16O3/c1-4-17-15(16)13-10(2)11(3)18-14(13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

InChIKey

NBEDPIKZSDRZTO-UHFFFAOYSA-N

Compound name

ethyl 4,5-dimethyl-2-phenylfuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.10994 Da
Monoisotopic Mass: 3.6
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]+	245.117216	154.3
[M+Na]+	267.099158	163.4
[M-H]-	243.102664	162.6
[M+NH4]+	262.143763	172.8
[M+K]+	283.073098	162.0
[M+H-H2O]+	227.107200	148.1
[M+HCOO]-	289.108141	178.2
[M+CH3COO]-	303.123791	193.8
[M+Na-2H]-	265.084606	157.1
[M]+	244.10939142	159.3
[M]-	244.11048858	159.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.