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]+ 295.22676 174.9
[M+Na]+ 317.20870 179.9
[M-H]- 293.21220 176.8
[M+NH4]+ 312.25330 188.8
[M+K]+ 333.18264 177.3
[M+H-H2O]+ 277.21674 167.8
[M+HCOO]- 339.21768 193.9
[M+CH3COO]- 353.23333 204.2
[M+Na-2H]- 315.19415 176.0
[M]+ 294.21893 180.6
[M]- 294.22003 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.