CID 481717

Ethyl 4-[[2-acetyl-4-(2-chloroanilino)-4-oxo-butanoyl]amino]benzoate

Structural Information

Molecular Formula
C21H21ClN2O5
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C(CC(=O)NC2=CC=CC=C2Cl)C(=O)C
InChI
InChI=1S/C21H21ClN2O5/c1-3-29-21(28)14-8-10-15(11-9-14)23-20(27)16(13(2)25)12-19(26)24-18-7-5-4-6-17(18)22/h4-11,16H,3,12H2,1-2H3,(H,23,27)(H,24,26)
InChIKey
BBZXYGCEVCYNSP-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-acetyl-4-(2-chloroanilino)-4-oxobutanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1139 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12118 196.3
[M+Na]+ 439.10312 200.1
[M-H]- 415.10662 202.5
[M+NH4]+ 434.14772 206.2
[M+K]+ 455.07706 196.7
[M+H-H2O]+ 399.11116 188.3
[M+HCOO]- 461.11210 212.9
[M+CH3COO]- 475.12775 228.7
[M+Na-2H]- 437.08857 194.2
[M]+ 416.11335 200.8
[M]- 416.11445 200.8
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.