CID 135434864

Chembl345790

Structural Information

Molecular Formula
C16H16FN5O
SMILES
CN1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H16FN5O/c1-21-6-8-22(9-7-21)16-19-14(13(10-18)15(23)20-16)11-2-4-12(17)5-3-11/h2-5H,6-9H2,1H3,(H,19,20,23)
InChIKey
UNYSJDHPCXEAMD-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.13388 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14116 170.5
[M+Na]+ 336.12310 179.9
[M-H]- 312.12660 169.7
[M+NH4]+ 331.16770 177.0
[M+K]+ 352.09704 171.9
[M+H-H2O]+ 296.13114 151.6
[M+HCOO]- 358.13208 180.0
[M+CH3COO]- 372.14773 177.3
[M+Na-2H]- 334.10855 171.6
[M]+ 313.13333 159.7
[M]- 313.13443 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.