CID 91825628

4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one

Structural Information

Molecular Formula
C18H28O4
SMILES
CCCCCCCCC(C)CC(=O)CC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3
InChIKey
AGPYWZSEQMBMKM-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 176.5
[M+Na]+ 331.187978 181.5
[M-H]- 307.191484 178.6
[M+NH4]+ 326.232583 189.6
[M+K]+ 347.161918 179.3
[M+H-H2O]+ 291.196020 169.4
[M+HCOO]- 353.196961 194.9
[M+CH3COO]- 367.212611 206.4
[M+Na-2H]- 329.173426 176.5
[M]+ 308.19821142 182.4
[M]- 308.19930858 182.4
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

No patent data available for this compound.