CID 21117095

Schembl11857883

Structural Information

Molecular Formula
C8H8O3
SMILES
CC1=CC(=O)OC(=C1C=O)C
InChI
InChI=1S/C8H8O3/c1-5-3-8(10)11-6(2)7(5)4-9/h3-4H,1-2H3
InChIKey
NLHGEUBYWAAMID-UHFFFAOYSA-N
Compound name
2,4-dimethyl-6-oxopyran-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

152.04735 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 123.8
[M+Na]+ 175.036568 135.2
[M-H]- 151.040074 129.5
[M+NH4]+ 170.081173 144.6
[M+K]+ 191.010508 135.0
[M+H-H2O]+ 135.044610 119.0
[M+HCOO]- 197.045551 149.0
[M+CH3COO]- 211.061201 176.1
[M+Na-2H]- 173.022016 131.8
[M]+ 152.04680142 128.2
[M]- 152.04789858 128.2
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