CID 46691

Butyl ester of dichlorophenoxyacetic acid

Structural Information

Molecular Formula
C12H14Cl2O3
SMILES
CCCCOC(=O)C(OC1=CC=CC=C1)(Cl)Cl
InChI
InChI=1S/C12H14Cl2O3/c1-2-3-9-16-11(15)12(13,14)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKey
SIELAEDSLMYTRT-UHFFFAOYSA-N
Compound name
butyl 2,2-dichloro-2-phenoxyacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

276.032 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03928 158.2
[M+Na]+ 299.02122 170.8
[M+NH4]+ 294.06582 165.9
[M+K]+ 314.99516 164.0
[M-H]- 275.02472 158.7
[M+Na-2H]- 297.00667 164.3
[M]+ 276.03145 160.7
[M]- 276.03255 160.7
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