CID 69201

Ethyl 3-furoate

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

CCOC(=O)C1=COC=C1

InChI

InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3

InChIKey

LOFDXZJSDVCYAS-UHFFFAOYSA-N

Compound name

ethyl furan-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 604
Patents: 140.04735 Da
Monoisotopic Mass: 1.8
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]+	141.054626	125.6
[M+Na]+	163.036568	133.9
[M-H]-	139.040074	130.2
[M+NH4]+	158.081173	147.7
[M+K]+	179.010508	135.1
[M+H-H2O]+	123.044610	120.7
[M+HCOO]-	185.045551	150.6
[M+CH3COO]-	199.061201	170.6
[M+Na-2H]-	161.022016	132.5
[M]+	140.04680142	129.0
[M]-	140.04789858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe