CID 201105

2,6-dimethyl-4-oxo-4h-pyran-3-carboxylic acid

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

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

InChI

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

InChIKey

MZMRFDKQPOMOGX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 168.04225 Da
Monoisotopic Mass: 1.2
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

No literature data available for this compound.

Patent stripe

patents stripe