CID 13118145

1-piperazinepropanamide, n-(4-((1-oxopropyl)amino)phenyl)-4-(2-pyridinyl)-, hydrochloride, hydrate (1:2:1)

Structural Information

Molecular Formula
C21H27N5O2
SMILES
CCC(=O)NC1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C21H27N5O2/c1-2-20(27)23-17-6-8-18(9-7-17)24-21(28)10-12-25-13-15-26(16-14-25)19-5-3-4-11-22-19/h3-9,11H,2,10,12-16H2,1H3,(H,23,27)(H,24,28)
InChIKey
CXUHSCLMHARXGE-UHFFFAOYSA-N
Compound name
N-[4-(propanoylamino)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.21646 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 192.9
[M+Na]+ 404.20568 194.5
[M-H]- 380.20918 196.9
[M+NH4]+ 399.25028 198.6
[M+K]+ 420.17962 189.2
[M+H-H2O]+ 364.21372 180.3
[M+HCOO]- 426.21466 208.6
[M+CH3COO]- 440.23031 223.4
[M+Na-2H]- 402.19113 194.7
[M]+ 381.21591 188.3
[M]- 381.21701 188.3
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.