CID 514064

Chembl3248927

Structural Information

Molecular Formula
C20H29ClO4
SMILES
CCC(=O)C(CCCCCCOC1=CC(=CC(=C1)OC)Cl)C(=O)CC
InChI
InChI=1S/C20H29ClO4/c1-4-19(22)18(20(23)5-2)10-8-6-7-9-11-25-17-13-15(21)12-16(14-17)24-3/h12-14,18H,4-11H2,1-3H3
InChIKey
BXOPECNIVNDSGE-UHFFFAOYSA-N
Compound name
4-[6-(3-chloro-5-methoxyphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.17545 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18273 188.5
[M+Na]+ 391.16467 193.5
[M-H]- 367.16817 191.0
[M+NH4]+ 386.20927 201.9
[M+K]+ 407.13861 189.5
[M+H-H2O]+ 351.17271 182.0
[M+HCOO]- 413.17365 203.3
[M+CH3COO]- 427.18930 219.0
[M+Na-2H]- 389.15012 185.7
[M]+ 368.17490 198.0
[M]- 368.17600 198.0
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.