CID 13118156

104393-11-5

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C21H26N4O3/c1-2-28-21(27)17-6-8-18(9-7-17)23-20(26)10-12-24-13-15-25(16-14-24)19-5-3-4-11-22-19/h3-9,11H,2,10,12-16H2,1H3,(H,23,26)
InChIKey
VCADFIIYGDTRFL-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

382.2005 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 193.0
[M+Na]+ 405.189718 195.2
[M-H]- 381.193224 197.0
[M+NH4]+ 400.234323 198.9
[M+K]+ 421.163658 190.6
[M+H-H2O]+ 365.197760 180.4
[M+HCOO]- 427.198701 207.8
[M+CH3COO]- 441.214351 220.3
[M+Na-2H]- 403.175166 194.0
[M]+ 382.19995142 190.4
[M]- 382.20104858 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

patents stripe