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]+ 382.223736 192.9
[M+Na]+ 404.205678 194.5
[M-H]- 380.209184 196.9
[M+NH4]+ 399.250283 198.6
[M+K]+ 420.179618 189.2
[M+H-H2O]+ 364.213720 180.3
[M+HCOO]- 426.214661 208.6
[M+CH3COO]- 440.230311 223.4
[M+Na-2H]- 402.191126 194.7
[M]+ 381.21591142 188.3
[M]- 381.21700858 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.