CID 91825620

4-hydroxy-6-(11-methyldodecyl)-pyran-2-one

Structural Information

Molecular Formula
C18H30O3
SMILES
CC(C)CCCCCCCCCCC1=CC(=CC(=O)O1)O
InChI
InChI=1S/C18H30O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-17-13-16(19)14-18(20)21-17/h13-15,19H,3-12H2,1-2H3
InChIKey
ZQTOEYIVWCCNSY-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(11-methyldodecyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 174.9
[M+Na]+ 317.208698 179.9
[M-H]- 293.212204 176.8
[M+NH4]+ 312.253303 188.8
[M+K]+ 333.182638 177.3
[M+H-H2O]+ 277.216740 167.8
[M+HCOO]- 339.217681 193.9
[M+CH3COO]- 353.233331 204.2
[M+Na-2H]- 315.194146 176.0
[M]+ 294.21893142 180.6
[M]- 294.22002858 180.6
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.