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

6
Annotation Hits: 104
References: 62888
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	131.5
[M+Na]+	191.03147	143.3
[M+NH4]+	186.07607	138.5
[M+K]+	207.00541	139.5
[M-H]-	167.03497	133.1
[M+Na-2H]-	189.01692	135.2
[M]+	168.04170	133.4
[M]-	168.04280	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe