CID 71330535

94719-60-5

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

COC(=O)C=CC1=CC=C(O1)C=O

InChI

InChI=1S/C9H8O4/c1-12-9(11)5-4-7-2-3-8(6-10)13-7/h2-6H,1H3

InChIKey

FFLWSNRTEOHONR-UHFFFAOYSA-N

Compound name

methyl 3-(5-formylfuran-2-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 180.04225 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]+	181.049526	134.7
[M+Na]+	203.031468	143.6
[M-H]-	179.034974	139.4
[M+NH4]+	198.076073	155.3
[M+K]+	219.005408	143.5
[M+H-H2O]+	163.039510	129.7
[M+HCOO]-	225.040451	159.6
[M+CH3COO]-	239.056101	177.5
[M+Na-2H]-	201.016916	139.9
[M]+	180.04170142	139.2
[M]-	180.04279858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe