CID 514070

Chembl3248933

Structural Information

Molecular Formula
C19H23Cl5O3
SMILES
CCC(=O)C(CCCCCCOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=O)CC
InChI
InChI=1S/C19H23Cl5O3/c1-3-12(25)11(13(26)4-2)9-7-5-6-8-10-27-19-17(23)15(21)14(20)16(22)18(19)24/h11H,3-10H2,1-2H3
InChIKey
XCUDXEOQKISERQ-UHFFFAOYSA-N
Compound name
4-[6-(2,3,4,5,6-pentachlorophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.00897 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.01625 196.6
[M+Na]+ 496.99819 203.6
[M-H]- 473.00169 195.1
[M+NH4]+ 492.04279 206.4
[M+K]+ 512.97213 197.3
[M+H-H2O]+ 457.00623 194.0
[M+HCOO]- 519.00717 190.8
[M+CH3COO]- 533.02282 234.3
[M+Na-2H]- 494.98364 189.0
[M]+ 474.00842 203.2
[M]- 474.00952 203.2
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.