CID 24678

2,4-d isooctyl ester

Structural Information

Molecular Formula
C16H22Cl2O3
SMILES
CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3
InChIKey
BBPLSOGERZQYQC-UHFFFAOYSA-N
Compound name
6-methylheptyl 2-(2,4-dichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

15
References

1300
Patents

332.0946 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10188 173.9
[M+Na]+ 355.08382 181.2
[M-H]- 331.08732 176.4
[M+NH4]+ 350.12842 189.6
[M+K]+ 371.05776 176.1
[M+H-H2O]+ 315.09186 168.9
[M+HCOO]- 377.09280 185.6
[M+CH3COO]- 391.10845 208.7
[M+Na-2H]- 353.06927 173.6
[M]+ 332.09405 182.7
[M]- 332.09515 182.7
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