CID 6710867

Diethyl 2-(3,4-dichlorophenyl)malonate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe