CID 95775

4,6-dimethyl-5-formylpyran-2-one

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

76
Patents

168.04225 Da
Monoisotopic Mass

0.3
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

literature stripe

Patent stripe

patents stripe