CID 12662

4,6-dimethyl-2h-pyran-2-one

Structural Information

Molecular Formula
C7H8O2
SMILES
CC1=CC(=O)OC(=C1)C
InChI
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
InChIKey
IXYLIUKQQQXXON-UHFFFAOYSA-N
Compound name
4,6-dimethylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

241
Patents

124.05243 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.05971 118.1
[M+Na]+ 147.04165 128.8
[M-H]- 123.04515 123.7
[M+NH4]+ 142.08625 139.9
[M+K]+ 163.01559 128.9
[M+H-H2O]+ 107.04969 113.5
[M+HCOO]- 169.05063 143.3
[M+CH3COO]- 183.06628 170.7
[M+Na-2H]- 145.02710 127.4
[M]+ 124.05188 121.1
[M]- 124.05298 121.1
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