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	126.9
[M+Na]+	179.03147	136.6
[M-H]-	155.03497	130.8
[M+NH4]+	174.07607	148.2
[M+K]+	195.00541	136.8
[M+H-H2O]+	139.03951	123.0
[M+HCOO]-	201.04045	149.2
[M+CH3COO]-	215.05610	173.9
[M+Na-2H]-	177.01692	130.5
[M]+	156.04170	129.0
[M]-	156.04280	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe