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]+ 368.149246 187.7
[M+Na]+ 390.131188 190.8
[M-H]- 366.134694 193.4
[M+NH4]+ 385.175793 198.6
[M+K]+ 406.105128 188.3
[M+H-H2O]+ 350.139230 178.5
[M+HCOO]- 412.140171 208.4
[M+CH3COO]- 426.155821 217.7
[M+Na-2H]- 388.116636 187.1
[M]+ 367.14142142 190.4
[M]- 367.14251858 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.