CID 514071

4-[6-(2,4,6-trichlorophenoxy)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C19H25Cl3O3
SMILES
CCC(=O)C(CCCCCCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)CC
InChI
InChI=1S/C19H25Cl3O3/c1-3-17(23)14(18(24)4-2)9-7-5-6-8-10-25-19-15(21)11-13(20)12-16(19)22/h11-12,14H,3-10H2,1-2H3
InChIKey
XKQVFQBCZFKKJI-UHFFFAOYSA-N
Compound name
4-[6-(2,4,6-trichlorophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.0869 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09418 188.7
[M+Na]+ 429.07612 195.6
[M-H]- 405.07962 190.1
[M+NH4]+ 424.12072 201.6
[M+K]+ 445.05006 188.9
[M+H-H2O]+ 389.08416 184.5
[M+HCOO]- 451.08510 193.5
[M+CH3COO]- 465.10075 223.5
[M+Na-2H]- 427.06157 184.5
[M]+ 406.08635 197.9
[M]- 406.08745 197.9
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.