CID 15580

Isobutyl 2,4-dichlorophenoxyacetate

Structural Information

Molecular Formula
C12H14Cl2O3
SMILES
CC(C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKey
GPSGZZSRFJXXBA-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-(2,4-dichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1855
Patents

276.032 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03928 155.1
[M+Na]+ 299.02122 164.1
[M-H]- 275.02472 158.4
[M+NH4]+ 294.06582 173.0
[M+K]+ 314.99516 159.9
[M+H-H2O]+ 259.02926 151.0
[M+HCOO]- 321.03020 168.2
[M+CH3COO]- 335.04585 197.1
[M+Na-2H]- 297.00667 157.0
[M]+ 276.03145 162.4
[M]- 276.03255 162.4
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