CID 514081

Chembl3248944

Structural Information

Molecular Formula
C20H28Cl2O4
SMILES
CCC(=O)C(CCCCCCOC1=C(C=C(C(=C1)Cl)OC)Cl)C(=O)CC
InChI
InChI=1S/C20H28Cl2O4/c1-4-17(23)14(18(24)5-2)10-8-6-7-9-11-26-20-13-15(21)19(25-3)12-16(20)22/h12-14H,4-11H2,1-3H3
InChIKey
UUJMCAIDWURKBM-UHFFFAOYSA-N
Compound name
4-[6-(2,5-dichloro-4-methoxyphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

402.13647 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14375 191.5
[M+Na]+ 425.12569 197.8
[M-H]- 401.12919 193.8
[M+NH4]+ 420.17029 204.4
[M+K]+ 441.09963 192.4
[M+H-H2O]+ 385.13373 186.2
[M+HCOO]- 447.13467 201.4
[M+CH3COO]- 461.15032 224.1
[M+Na-2H]- 423.11114 187.6
[M]+ 402.13592 202.4
[M]- 402.13702 202.4
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