CID 13118152

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

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CNC(=O)NC1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C20H26N6O2/c1-21-20(28)24-17-7-5-16(6-8-17)23-19(27)9-11-25-12-14-26(15-13-25)18-4-2-3-10-22-18/h2-8,10H,9,11-15H2,1H3,(H,23,27)(H2,21,24,28)
InChIKey
IIWDDTHKTWRXAG-UHFFFAOYSA-N
Compound name
N-[4-(methylcarbamoylamino)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.21173 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21901 190.8
[M+Na]+ 405.20095 192.1
[M-H]- 381.20445 195.1
[M+NH4]+ 400.24555 196.3
[M+K]+ 421.17489 187.2
[M+H-H2O]+ 365.20899 178.3
[M+HCOO]- 427.20993 208.0
[M+CH3COO]- 441.22558 225.1
[M+Na-2H]- 403.18640 194.0
[M]+ 382.21118 185.3
[M]- 382.21228 185.3
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

patents stripe