CID 16074351

Schembl5762889

Structural Information

Molecular Formula
C20H22O3
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC#CC3=CC=CC=C3
InChI
InChI=1S/C20H22O3/c21-18-14-19(22)23-20(15-18,17-11-4-5-12-17)13-7-6-10-16-8-2-1-3-9-16/h1-3,8-9,17H,4-5,7,11-15H2
InChIKey
FJSKNZDREDYHCY-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-(4-phenylbut-3-ynyl)oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

310.1569 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 175.6
[M+Na]+ 333.14612 183.9
[M-H]- 309.14962 182.0
[M+NH4]+ 328.19072 190.2
[M+K]+ 349.12006 175.7
[M+H-H2O]+ 293.15416 162.2
[M+HCOO]- 355.15510 188.0
[M+CH3COO]- 369.17075 207.0
[M+Na-2H]- 331.13157 175.1
[M]+ 310.15635 166.6
[M]- 310.15745 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe