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

2
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

patents stripe