CID 12412763

Va838p8n5d

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

CCOC(=O)C1=C(OC(C1=O)C)C

InChI

InChI=1S/C9H12O4/c1-4-12-9(11)7-5(2)13-6(3)8(7)10/h6H,4H2,1-3H3

InChIKey

OEGXYPQFCSFLCF-UHFFFAOYSA-N

Compound name

ethyl 2,5-dimethyl-4-oxofuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 30
Patents: 184.07356 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]+	185.08084	135.5
[M+Na]+	207.06278	144.9
[M-H]-	183.06628	140.6
[M+NH4]+	202.10738	156.6
[M+K]+	223.03672	145.6
[M+H-H2O]+	167.07082	131.2
[M+HCOO]-	229.07176	158.8
[M+CH3COO]-	243.08741	181.8
[M+Na-2H]-	205.04823	138.6
[M]+	184.07301	140.2
[M]-	184.07411	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe