CID 2736112

Diethyl 2-(2,4-dichlorophenyl)malonate

Structural Information

Molecular Formula
C13H14Cl2O4
SMILES
CCOC(=O)C(C1=C(C=C(C=C1)Cl)Cl)C(=O)OCC
InChI
InChI=1S/C13H14Cl2O4/c1-3-18-12(16)11(13(17)19-4-2)9-6-5-8(14)7-10(9)15/h5-7,11H,3-4H2,1-2H3
InChIKey
FIGCCTUCURBNIF-UHFFFAOYSA-N
Compound name
diethyl 2-(2,4-dichlorophenyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

304.02692 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03420 160.2
[M+Na]+ 327.01614 168.9
[M-H]- 303.01964 163.6
[M+NH4]+ 322.06074 177.0
[M+K]+ 342.99008 165.0
[M+H-H2O]+ 287.02418 156.1
[M+HCOO]- 349.02512 172.6
[M+CH3COO]- 363.04077 201.4
[M+Na-2H]- 325.00159 160.7
[M]+ 304.02637 168.1
[M]- 304.02747 168.1
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

patents stripe