CID 3020453

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

Structural Information

Molecular Formula
C5H5Cl3O3
SMILES
COC(=O)C(C(=O)CCl)(Cl)Cl
InChI
InChI=1S/C5H5Cl3O3/c1-11-4(10)5(7,8)3(9)2-6/h2H2,1H3
InChIKey
IQTNMFRCFNHMHF-UHFFFAOYSA-N
Compound name
methyl 2,2,4-trichloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.93042 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.93770 135.0
[M+Na]+ 240.91964 144.3
[M-H]- 216.92314 134.6
[M+NH4]+ 235.96424 154.8
[M+K]+ 256.89358 140.8
[M+H-H2O]+ 200.92768 134.0
[M+HCOO]- 262.92862 142.1
[M+CH3COO]- 276.94427 184.0
[M+Na-2H]- 238.90509 139.2
[M]+ 217.92987 139.6
[M]- 217.93097 139.6
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