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

21
Patents

168.04225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 128.1
[M+Na]+ 191.03147 138.6
[M-H]- 167.03497 132.4
[M+NH4]+ 186.07607 147.3
[M+K]+ 207.00541 138.4
[M+H-H2O]+ 151.03951 123.2
[M+HCOO]- 213.04045 150.9
[M+CH3COO]- 227.05610 176.6
[M+Na-2H]- 189.01692 134.2
[M]+ 168.04170 131.4
[M]- 168.04280 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe