CID 15589950

Ethyl 5-formylfuran-2-carboxylate

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

CCOC(=O)C1=CC=C(O1)C=O

InChI

InChI=1S/C8H8O4/c1-2-11-8(10)7-4-3-6(5-9)12-7/h3-5H,2H2,1H3

InChIKey

FPNANULSSQHZSS-UHFFFAOYSA-N

Compound name

ethyl 5-formylfuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 168.04225 Da
Monoisotopic Mass: 1.3
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]+	169.049526	131.0
[M+Na]+	191.031468	140.0
[M-H]-	167.034974	135.8
[M+NH4]+	186.076073	152.1
[M+K]+	207.005408	140.8
[M+H-H2O]+	151.039510	126.1
[M+HCOO]-	213.040451	156.1
[M+CH3COO]-	227.056101	176.0
[M+Na-2H]-	189.016916	136.8
[M]+	168.04170142	135.9
[M]-	168.04279858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe