CID 3020452

Butanoic acid, 2,2,4-trichloro-3-oxo-, ethyl ester

Structural Information

Molecular Formula
C6H7Cl3O3
SMILES
CCOC(=O)C(C(=O)CCl)(Cl)Cl
InChI
InChI=1S/C6H7Cl3O3/c1-2-12-5(11)6(8,9)4(10)3-7/h2-3H2,1H3
InChIKey
HWNQMVWBWPURQG-UHFFFAOYSA-N
Compound name
ethyl 2,2,4-trichloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.94608 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.95336 139.7
[M+Na]+ 254.93530 148.6
[M-H]- 230.93880 139.1
[M+NH4]+ 249.97990 158.9
[M+K]+ 270.90924 144.8
[M+H-H2O]+ 214.94334 138.4
[M+HCOO]- 276.94428 146.5
[M+CH3COO]- 290.95993 186.8
[M+Na-2H]- 252.92075 143.3
[M]+ 231.94553 144.7
[M]- 231.94663 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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