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

34
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

literature stripe

Patent stripe

patents stripe