CID 1487

2,4-d-meptyl

Structural Information

Molecular Formula
C16H22Cl2O3
SMILES
CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C16H22Cl2O3/c1-3-4-5-6-7-12(2)21-16(19)11-20-15-9-8-13(17)10-14(15)18/h8-10,12H,3-7,11H2,1-2H3
InChIKey
GJNVTNDAZUATRV-UHFFFAOYSA-N
Compound name
octan-2-yl 2-(2,4-dichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

891
Patents

332.0946 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10188 174.0
[M+Na]+ 355.08382 186.6
[M+NH4]+ 350.12842 181.1
[M+K]+ 371.05776 178.8
[M-H]- 331.08732 174.9
[M+Na-2H]- 353.06927 178.4
[M]+ 332.09405 176.6
[M]- 332.09515 176.6
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