CID 514044

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

Structural Information

Molecular Formula
C19H27ClO3
SMILES
CCC(=O)C(CCCCCCOC1=CC=CC=C1Cl)C(=O)CC
InChI
InChI=1S/C19H27ClO3/c1-3-17(21)15(18(22)4-2)11-7-5-6-10-14-23-19-13-9-8-12-16(19)20/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3
InChIKey
HJRXOFCIGMKLIJ-UHFFFAOYSA-N
Compound name
4-[6-(2-chlorophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

338.1649 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17218 182.3
[M+Na]+ 361.15412 186.9
[M-H]- 337.15762 184.6
[M+NH4]+ 356.19872 196.7
[M+K]+ 377.12806 182.3
[M+H-H2O]+ 321.16216 175.8
[M+HCOO]- 383.16310 197.2
[M+CH3COO]- 397.17875 212.9
[M+Na-2H]- 359.13957 180.4
[M]+ 338.16435 189.5
[M]- 338.16545 189.5
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