CID 440385

4-methylmuconolactone

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

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

InChI

InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)

InChIKey

FIKLRROSHXQNFN-UHFFFAOYSA-N

Compound name

2-(2-methyl-5-oxofuran-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 5
Patents: 156.04225 Da
Monoisotopic Mass: -0.1
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]+	157.04953	129.9
[M+Na]+	179.03147	139.5
[M+NH4]+	174.07607	138.1
[M+K]+	195.00541	136.3
[M-H]-	155.03497	130.3
[M+Na-2H]-	177.01692	134.3
[M]+	156.04170	131.2
[M]-	156.04280	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe