CID 16076099

Chembl215925

Structural Information

Molecular Formula
C17H20O4
SMILES
C1CC(C1)C2(CC(=O)CC(=O)O2)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C17H20O4/c18-14-6-4-12(5-7-14)8-9-17(13-2-1-3-13)11-15(19)10-16(20)21-17/h4-7,13,18H,1-3,8-11H2
InChIKey
UDFALRZULFYCQB-UHFFFAOYSA-N
Compound name
6-cyclobutyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.13617 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14345 160.8
[M+Na]+ 311.12539 165.1
[M-H]- 287.12889 169.0
[M+NH4]+ 306.16999 169.7
[M+K]+ 327.09933 166.0
[M+H-H2O]+ 271.13343 148.9
[M+HCOO]- 333.13437 177.0
[M+CH3COO]- 347.15002 200.6
[M+Na-2H]- 309.11084 163.8
[M]+ 288.13562 167.1
[M]- 288.13672 167.1
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

No patent data available for this compound.