CID 21058

2,4,5-t isobutyl ester

Structural Information

Molecular Formula
C12H13Cl3O3
SMILES
CC(C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3
InChIKey
KIIVFWSIMRWBKW-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

514
Patents

309.99304 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.00032 162.0
[M+Na]+ 332.98226 175.8
[M+NH4]+ 328.02686 169.6
[M+K]+ 348.95620 168.6
[M-H]- 308.98576 162.8
[M+Na-2H]- 330.96771 167.1
[M]+ 309.99249 165.0
[M]- 309.99359 165.0
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