CID 114015724

Ethyl 3-(3,5-dichlorophenyl)-2,2-dimethyl-3-oxopropanoate

Structural Information

Molecular Formula
C13H14Cl2O3
SMILES
CCOC(=O)C(C)(C)C(=O)C1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C13H14Cl2O3/c1-4-18-12(17)13(2,3)11(16)8-5-9(14)7-10(15)6-8/h5-7H,4H2,1-3H3
InChIKey
YWHWHOCUEFSFLW-UHFFFAOYSA-N
Compound name
ethyl 3-(3,5-dichlorophenyl)-2,2-dimethyl-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.032 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03928 157.8
[M+Na]+ 311.02122 167.1
[M-H]- 287.02472 161.4
[M+NH4]+ 306.06582 175.3
[M+K]+ 326.99516 162.6
[M+H-H2O]+ 271.02926 154.2
[M+HCOO]- 333.03020 169.2
[M+CH3COO]- 347.04585 199.6
[M+Na-2H]- 309.00667 160.1
[M]+ 288.03145 164.4
[M]- 288.03255 164.4
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.