CID 122903

Dehydroacetic acid

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

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

InChI

InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3

InChIKey

PGRHXDWITVMQBC-UHFFFAOYSA-N

Compound name

3-acetyl-6-methylpyran-2,4-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 104
References: 70603
Patents: 168.04225 Da
Monoisotopic Mass: 0.3
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]+	169.04953	128.2
[M+Na]+	191.03147	137.4
[M-H]-	167.03497	133.3
[M+NH4]+	186.07607	147.9
[M+K]+	207.00541	138.0
[M+H-H2O]+	151.03951	123.4
[M+HCOO]-	213.04045	149.9
[M+CH3COO]-	227.05610	179.0
[M+Na-2H]-	189.01692	133.2
[M]+	168.04170	129.9
[M]-	168.04280	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe