CID 45050878

Diethyl 2-((2-benzoylanilino)methylene)malonate

Structural Information

Molecular Formula
C21H21NO5
SMILES
CCOC(=O)C(=CNC1=CC=CC=C1C(=O)C2=CC=CC=C2)C(=O)OCC
InChI
InChI=1S/C21H21NO5/c1-3-26-20(24)17(21(25)27-4-2)14-22-18-13-9-8-12-16(18)19(23)15-10-6-5-7-11-15/h5-14,22H,3-4H2,1-2H3
InChIKey
KEVBILKHDKJYJS-UHFFFAOYSA-N
Compound name
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14197 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 187.7
[M+Na]+ 390.13119 190.8
[M-H]- 366.13469 193.4
[M+NH4]+ 385.17579 198.6
[M+K]+ 406.10513 188.3
[M+H-H2O]+ 350.13923 178.5
[M+HCOO]- 412.14017 208.4
[M+CH3COO]- 426.15582 217.7
[M+Na-2H]- 388.11664 187.1
[M]+ 367.14142 190.4
[M]- 367.14252 190.4
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.