CID 246045

2-(4-chloro-phenylamino)-malonic acid diethyl ester

Structural Information

Molecular Formula
C13H16ClNO4
SMILES
CCOC(=O)C(C(=O)OCC)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H16ClNO4/c1-3-18-12(16)11(13(17)19-4-2)15-10-7-5-9(14)6-8-10/h5-8,11,15H,3-4H2,1-2H3
InChIKey
MUNGWHXBRNABGE-UHFFFAOYSA-N
Compound name
diethyl 2-(4-chloroanilino)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

285.07678 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08406 162.2
[M+Na]+ 308.06600 168.5
[M-H]- 284.06950 165.6
[M+NH4]+ 303.11060 178.4
[M+K]+ 324.03994 166.0
[M+H-H2O]+ 268.07404 156.3
[M+HCOO]- 330.07498 180.4
[M+CH3COO]- 344.09063 200.8
[M+Na-2H]- 306.05145 163.9
[M]+ 285.07623 167.7
[M]- 285.07733 167.7
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