CID 95775

480-65-9

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

CC1=CC(=O)OC(=C1C(=O)O)C

InChI

InChI=1S/C8H8O4/c1-4-3-6(9)12-5(2)7(4)8(10)11/h3H,1-2H3,(H,10,11)

InChIKey

QOADIMYPCZMZSG-UHFFFAOYSA-N

Compound name

2,4-dimethyl-6-oxopyran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 74
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	130.4
[M+Na]+	191.03147	143.4
[M+NH4]+	186.07607	137.4
[M+K]+	207.00541	139.5
[M-H]-	167.03497	132.1
[M+Na-2H]-	189.01692	135.3
[M]+	168.04170	132.5
[M]-	168.04280	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe