CID 71608140

Ethyl 2-(2,6-dichlorobenzoyl)-3-oxobutanoate

Structural Information

Molecular Formula
C13H12Cl2O4
SMILES
CCOC(=O)C(C(=O)C)C(=O)C1=C(C=CC=C1Cl)Cl
InChI
InChI=1S/C13H12Cl2O4/c1-3-19-13(18)10(7(2)16)12(17)11-8(14)5-4-6-9(11)15/h4-6,10H,3H2,1-2H3
InChIKey
IWSODDNZOIXSHA-UHFFFAOYSA-N
Compound name
ethyl 2-(2,6-dichlorobenzoyl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.01126 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.01854 157.5
[M+Na]+ 325.00048 166.1
[M-H]- 301.00398 161.1
[M+NH4]+ 320.04508 174.1
[M+K]+ 340.97442 162.2
[M+H-H2O]+ 285.00852 153.7
[M+HCOO]- 347.00946 169.2
[M+CH3COO]- 361.02511 202.2
[M+Na-2H]- 322.98593 157.0
[M]+ 302.01071 164.3
[M]- 302.01181 164.3
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

No patent data available for this compound.