CID 514087

Chembl3248954

Structural Information

Molecular Formula
C19H27ClO4
SMILES
CCC(=O)C(CCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC
InChI
InChI=1S/C19H27ClO4/c1-4-17(21)15(18(22)5-2)9-7-6-8-12-24-19-11-10-14(23-3)13-16(19)20/h10-11,13,15H,4-9,12H2,1-3H3
InChIKey
XQWVLYSNCUQIRA-UHFFFAOYSA-N
Compound name
4-[5-(2-chloro-4-methoxyphenoxy)pentyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.1598 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16708 183.9
[M+Na]+ 377.14902 189.3
[M-H]- 353.15252 186.5
[M+NH4]+ 372.19362 197.8
[M+K]+ 393.12296 185.5
[M+H-H2O]+ 337.15706 177.5
[M+HCOO]- 399.15800 199.0
[M+CH3COO]- 413.17365 216.1
[M+Na-2H]- 375.13447 181.5
[M]+ 354.15925 192.9
[M]- 354.16035 192.9
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

No patent data available for this compound.