CID 514052

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

Structural Information

Molecular Formula
C19H26Cl2O3
SMILES
CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)Cl)Cl)C(=O)CC
InChI
InChI=1S/C19H26Cl2O3/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-24-19-11-10-14(20)13-16(19)21/h10-11,13,15H,3-9,12H2,1-2H3
InChIKey
ZJCFYODXNBHUQR-UHFFFAOYSA-N
Compound name
4-[6-(2,4-dichlorophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

372.1259 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13318 185.6
[M+Na]+ 395.11512 191.6
[M-H]- 371.11862 187.7
[M+NH4]+ 390.15972 199.4
[M+K]+ 411.08906 185.6
[M+H-H2O]+ 355.12316 180.3
[M+HCOO]- 417.12410 195.6
[M+CH3COO]- 431.13975 218.1
[M+Na-2H]- 393.10057 182.7
[M]+ 372.12535 194.3
[M]- 372.12645 194.3
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