CID 2260135

Diethyl 2-[(3,4-dichloroanilino)methylene]malonate

Structural Information

Molecular Formula
C14H15Cl2NO4
SMILES
CCOC(=O)C(=CNC1=CC(=C(C=C1)Cl)Cl)C(=O)OCC
InChI
InChI=1S/C14H15Cl2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-11(15)12(16)7-9/h5-8,17H,3-4H2,1-2H3
InChIKey
DHZNLQFWLQFGPR-UHFFFAOYSA-N
Compound name
diethyl 2-[(3,4-dichloroanilino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

331.0378 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.045076 169.8
[M+Na]+ 354.027018 177.4
[M-H]- 330.030524 173.0
[M+NH4]+ 349.071623 185.1
[M+K]+ 370.000958 172.8
[M+H-H2O]+ 314.035060 165.2
[M+HCOO]- 376.036001 183.0
[M+CH3COO]- 390.051651 207.8
[M+Na-2H]- 352.012466 169.9
[M]+ 331.03725142 176.6
[M]- 331.03834858 176.6
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