CID 9862510

Chembl215736

Structural Information

Molecular Formula
C19H23FO4
SMILES
COC1=C(C=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3)F
InChI
InChI=1S/C19H23FO4/c1-23-17-7-6-13(10-16(17)20)8-9-19(14-4-2-3-5-14)12-15(21)11-18(22)24-19/h6-7,10,14H,2-5,8-9,11-12H2,1H3
InChIKey
BHDFVGKYAAFRKM-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(3-fluoro-4-methoxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

334.15805 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16533 177.3
[M+Na]+ 357.14727 183.0
[M-H]- 333.15077 185.7
[M+NH4]+ 352.19187 193.1
[M+K]+ 373.12121 180.3
[M+H-H2O]+ 317.15531 169.2
[M+HCOO]- 379.15625 194.1
[M+CH3COO]- 393.17190 208.2
[M+Na-2H]- 355.13272 176.3
[M]+ 334.15750 174.9
[M]- 334.15860 174.9
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