CID 15996

Octyl (2,4-dichlorophenoxy)acetate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

964
Patents

332.0946 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.101876 174.4
[M+Na]+ 355.083818 181.9
[M-H]- 331.087324 176.8
[M+NH4]+ 350.128423 190.1
[M+K]+ 371.057758 176.3
[M+H-H2O]+ 315.091860 169.2
[M+HCOO]- 377.092801 187.0
[M+CH3COO]- 391.108451 207.9
[M+Na-2H]- 353.069266 175.2
[M]+ 332.09405142 183.7
[M]- 332.09514858 183.7
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