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]+ 298.166246 172.2
[M+Na]+ 320.148188 177.2
[M-H]- 296.151694 175.1
[M+NH4]+ 315.192793 180.4
[M+K]+ 336.122128 171.6
[M+H-H2O]+ 280.156230 160.0
[M+HCOO]- 342.157171 187.2
[M+CH3COO]- 356.172821 180.4
[M+Na-2H]- 318.133636 175.8
[M]+ 297.15842142 166.1
[M]- 297.15951858 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.