CID 80218

Butanoic acid, 2,2-dichloro-3-oxo-, methyl ester

Structural Information

Molecular Formula
C5H6Cl2O3
SMILES
CC(=O)C(C(=O)OC)(Cl)Cl
InChI
InChI=1S/C5H6Cl2O3/c1-3(8)5(6,7)4(9)10-2/h1-2H3
InChIKey
ACSFRJMUABMPHG-UHFFFAOYSA-N
Compound name
methyl 2,2-dichloro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

183.9694 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.97668 129.1
[M+Na]+ 206.95862 138.6
[M-H]- 182.96212 129.8
[M+NH4]+ 202.00322 150.4
[M+K]+ 222.93256 136.2
[M+H-H2O]+ 166.96666 127.5
[M+HCOO]- 228.96760 141.6
[M+CH3COO]- 242.98325 178.3
[M+Na-2H]- 204.94407 134.3
[M]+ 183.96885 134.0
[M]- 183.96995 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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