CID 28550

17448-96-3

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

CCOC(=O)C(=CC1=CC=CO1)C(=O)OCC

InChI

InChI=1S/C12H14O5/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-8H,3-4H2,1-2H3

InChIKey

IRUZVWQOYLRAQX-UHFFFAOYSA-N

Compound name

diethyl 2-(furan-2-ylmethylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 238.08412 Da
Monoisotopic Mass: 2.1
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]+	239.091396	153.7
[M+Na]+	261.073338	159.8
[M-H]-	237.076844	157.7
[M+NH4]+	256.117943	171.5
[M+K]+	277.047278	160.5
[M+H-H2O]+	221.081380	147.8
[M+HCOO]-	283.082321	175.8
[M+CH3COO]-	297.097971	188.5
[M+Na-2H]-	259.058786	155.4
[M]+	238.08357142	159.0
[M]-	238.08466858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe