CID 14394611

3,5-dimethyl-3,4-dihydro-2h-pyran-4-one

Structural Information

Molecular Formula
C7H10O2
SMILES
CC1COC=C(C1=O)C
InChI
InChI=1S/C7H10O2/c1-5-3-9-4-6(2)7(5)8/h3,6H,4H2,1-2H3
InChIKey
LXYQBTWDDNQNMX-UHFFFAOYSA-N
Compound name
3,5-dimethyl-2,3-dihydropyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

126.06808 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 121.6
[M+Na]+ 149.05730 130.1
[M-H]- 125.06080 126.4
[M+NH4]+ 144.10190 143.1
[M+K]+ 165.03124 130.7
[M+H-H2O]+ 109.06534 117.0
[M+HCOO]- 171.06628 143.8
[M+CH3COO]- 185.08193 171.3
[M+Na-2H]- 147.04275 128.9
[M]+ 126.06753 121.6
[M]- 126.06863 121.6
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

No patent data available for this compound.