CID 545619

Silvex isooctyl ester

Structural Information

Molecular Formula
C17H23Cl3O3
SMILES
CC(C)CCCCCOC(=O)C(C)OC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C17H23Cl3O3/c1-11(2)7-5-4-6-8-22-17(21)12(3)23-16-10-14(19)13(18)9-15(16)20/h9-12H,4-8H2,1-3H3
InChIKey
SRBJAVRBALKTSV-UHFFFAOYSA-N
Compound name
6-methylheptyl 2-(2,4,5-trichlorophenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

369
Patents

380.0713 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.07858 180.9
[M+Na]+ 403.06052 188.4
[M-H]- 379.06402 182.6
[M+NH4]+ 398.10512 195.0
[M+K]+ 419.03446 182.7
[M+H-H2O]+ 363.06856 177.0
[M+HCOO]- 425.06950 186.2
[M+CH3COO]- 439.08515 218.1
[M+Na-2H]- 401.04597 177.7
[M]+ 380.07075 189.9
[M]- 380.07185 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe