CID 20112729

2-(4-aminophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

Structural Information

Molecular Formula
C16H19N5O
SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)N
InChI
InChI=1S/C16H19N5O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12,17H2
InChIKey
FQEOLYAJAKNZIC-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.15897 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16625 172.2
[M+Na]+ 320.14819 177.2
[M-H]- 296.15169 175.1
[M+NH4]+ 315.19279 180.4
[M+K]+ 336.12213 171.6
[M+H-H2O]+ 280.15623 160.0
[M+HCOO]- 342.15717 187.2
[M+CH3COO]- 356.17282 180.4
[M+Na-2H]- 318.13364 175.8
[M]+ 297.15842 166.1
[M]- 297.15952 166.1
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.