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]+ 303.018536 157.5
[M+Na]+ 325.000478 166.1
[M-H]- 301.003984 161.1
[M+NH4]+ 320.045083 174.1
[M+K]+ 340.974418 162.2
[M+H-H2O]+ 285.008520 153.7
[M+HCOO]- 347.009461 169.2
[M+CH3COO]- 361.025111 202.2
[M+Na-2H]- 322.985926 157.0
[M]+ 302.01071142 164.3
[M]- 302.01180858 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.