CID 16076112

Schembl3987091

Structural Information

Molecular Formula
C20H25ClO4
SMILES
COC1=CC(=O)OC(C1)(CCC2=CC(=C(C=C2)OC)Cl)C3CCCC3
InChI
InChI=1S/C20H25ClO4/c1-23-16-12-19(22)25-20(13-16,15-5-3-4-6-15)10-9-14-7-8-18(24-2)17(21)11-14/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3
InChIKey
DNJXTWCNJWRCJE-UHFFFAOYSA-N
Compound name
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

364.14413 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15141 185.9
[M+Na]+ 387.13335 192.7
[M-H]- 363.13685 195.8
[M+NH4]+ 382.17795 201.7
[M+K]+ 403.10729 188.9
[M+H-H2O]+ 347.14139 179.0
[M+HCOO]- 409.14233 200.2
[M+CH3COO]- 423.15798 212.4
[M+Na-2H]- 385.11880 185.5
[M]+ 364.14358 189.3
[M]- 364.14468 189.3
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