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]+ 309.20604 176.5
[M+Na]+ 331.18798 181.5
[M-H]- 307.19148 178.6
[M+NH4]+ 326.23258 189.6
[M+K]+ 347.16192 179.3
[M+H-H2O]+ 291.19602 169.4
[M+HCOO]- 353.19696 194.9
[M+CH3COO]- 367.21261 206.4
[M+Na-2H]- 329.17343 176.5
[M]+ 308.19821 182.4
[M]- 308.19931 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.