CID 88531

Ethyl 5-benzyl-3-furoate

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CCOC(=O)C1=COC(=C1)CC2=CC=CC=C2

InChI

InChI=1S/C14H14O3/c1-2-16-14(15)12-9-13(17-10-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3

InChIKey

XEMLEMIOCGLVMR-UHFFFAOYSA-N

Compound name

ethyl 5-benzylfuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 230.0943 Da
Monoisotopic Mass: 3.2
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]+	231.10158	150.9
[M+Na]+	253.08352	158.4
[M-H]-	229.08702	158.4
[M+NH4]+	248.12812	169.2
[M+K]+	269.05746	157.2
[M+H-H2O]+	213.09156	144.3
[M+HCOO]-	275.09250	175.1
[M+CH3COO]-	289.10815	188.5
[M+Na-2H]-	251.06897	155.4
[M]+	230.09375	154.7
[M]-	230.09485	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe