CID 66790

Diethyl benzamidomalonate

Structural Information

Molecular Formula
C14H17NO5
SMILES
CCOC(=O)C(C(=O)OCC)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H17NO5/c1-3-19-13(17)11(14(18)20-4-2)15-12(16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,15,16)
InChIKey
NMSZTQWZINJIMY-UHFFFAOYSA-N
Compound name
diethyl 2-benzamidopropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

279.1107 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.117976 163.8
[M+Na]+ 302.099918 167.8
[M-H]- 278.103424 166.7
[M+NH4]+ 297.144523 178.8
[M+K]+ 318.073858 167.8
[M+H-H2O]+ 262.107960 156.4
[M+HCOO]- 324.108901 185.5
[M+CH3COO]- 338.124551 200.5
[M+Na-2H]- 300.085366 164.8
[M]+ 279.11015142 167.1
[M]- 279.11124858 167.1
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