CID 10726051

20564-97-0

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

COC(=O)/C=C/C1=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/b5-4+

InChIKey

FFLWSNRTEOHONR-SNAWJCMRSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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]+	181.04953	136.8
[M+Na]+	203.03147	147.4
[M+NH4]+	198.07607	143.4
[M+K]+	219.00541	144.8
[M-H]-	179.03497	137.6
[M+Na-2H]-	201.01692	140.4
[M]+	180.04170	138.2
[M]-	180.04280	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe