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

34
Patents

168.04225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.049526 128.1
[M+Na]+ 191.031468 138.6
[M-H]- 167.034974 132.4
[M+NH4]+ 186.076073 147.3
[M+K]+ 207.005408 138.4
[M+H-H2O]+ 151.039510 123.2
[M+HCOO]- 213.040451 150.9
[M+CH3COO]- 227.056101 176.6
[M+Na-2H]- 189.016916 134.2
[M]+ 168.04170142 131.4
[M]- 168.04279858 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