CID 514342

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

Structural Information

Molecular Formula
C19H26Cl2O2
SMILES
CCC(=O)C(CCCCCCC1=C(C=C(C=C1)Cl)Cl)C(=O)CC
InChI
InChI=1S/C19H26Cl2O2/c1-3-18(22)16(19(23)4-2)10-8-6-5-7-9-14-11-12-15(20)13-17(14)21/h11-13,16H,3-10H2,1-2H3
InChIKey
JDWWRGPFQISFBE-UHFFFAOYSA-N
Compound name
4-[6-(2,4-dichlorophenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

356.13098 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13826 183.1
[M+Na]+ 379.12020 189.2
[M-H]- 355.12370 185.1
[M+NH4]+ 374.16480 197.6
[M+K]+ 395.09414 182.5
[M+H-H2O]+ 339.12824 177.9
[M+HCOO]- 401.12918 192.8
[M+CH3COO]- 415.14483 216.2
[M+Na-2H]- 377.10565 180.0
[M]+ 356.13043 190.3
[M]- 356.13153 190.3
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