CID 1591150

Diethyl 2-[(4-chloroanilino)methylene]malonate

Structural Information

Molecular Formula
C14H16ClNO4
SMILES
CCOC(=O)C(=CNC1=CC=C(C=C1)Cl)C(=O)OCC
InChI
InChI=1S/C14H16ClNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3
InChIKey
KLGCWGTZXLANQG-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-chloroanilino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

297.07678 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08406 165.8
[M+Na]+ 320.06600 172.1
[M-H]- 296.06950 169.1
[M+NH4]+ 315.11060 181.6
[M+K]+ 336.03994 168.8
[M+H-H2O]+ 280.07404 159.9
[M+HCOO]- 342.07498 183.9
[M+CH3COO]- 356.09063 202.3
[M+Na-2H]- 318.05145 167.0
[M]+ 297.07623 170.9
[M]- 297.07733 170.9
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.