CID 54689135

Schembl9404385

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

CC1C(=C(C(=O)O1)C(=O)C)O

InChI

InChI=1S/C7H8O4/c1-3(8)5-6(9)4(2)11-7(5)10/h4,9H,1-2H3

InChIKey

HJJHWNABQYBIGG-UHFFFAOYSA-N

Compound name

4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 156.04225 Da
Monoisotopic Mass: 0.4
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	129.4
[M+Na]+	179.03147	139.6
[M+NH4]+	174.07607	136.2
[M+K]+	195.00541	138.5
[M-H]-	155.03497	129.9
[M+Na-2H]-	177.01692	131.7
[M]+	156.04170	130.7
[M]-	156.04280	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe