CID 9971466

Chembl215351

Structural Information

Molecular Formula
C17H22O4
SMILES
CCCC1(CC(=O)CC(=O)O1)CCC2=CC=C(C=C2)OC
InChI
InChI=1S/C17H22O4/c1-3-9-17(12-14(18)11-16(19)21-17)10-8-13-4-6-15(20-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKey
OPYWQBGRCSBQOW-UHFFFAOYSA-N
Compound name
6-[2-(4-methoxyphenyl)ethyl]-6-propyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

290.1518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15908 166.4
[M+Na]+ 313.14102 172.9
[M-H]- 289.14452 173.4
[M+NH4]+ 308.18562 182.7
[M+K]+ 329.11496 171.4
[M+H-H2O]+ 273.14906 159.3
[M+HCOO]- 335.15000 185.9
[M+CH3COO]- 349.16565 201.7
[M+Na-2H]- 311.12647 170.2
[M]+ 290.15125 168.9
[M]- 290.15235 168.9
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

patents stripe