CID 135434831

Chembl240147

Structural Information

Molecular Formula
C16H18F2N4O
SMILES
CN1CCN(CC1)C2=NC(=CC(=O)N2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C16H18F2N4O/c1-21-5-7-22(8-6-21)16-19-11(10-15(23)20-16)9-12-13(17)3-2-4-14(12)18/h2-4,10H,5-9H2,1H3,(H,19,20,23)
InChIKey
OTKZQGQMOQEMIQ-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.14487 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15215 177.8
[M+Na]+ 343.13409 186.4
[M-H]- 319.13759 178.0
[M+NH4]+ 338.17869 185.7
[M+K]+ 359.10803 178.6
[M+H-H2O]+ 303.14213 164.5
[M+HCOO]- 365.14307 189.5
[M+CH3COO]- 379.15872 185.8
[M+Na-2H]- 341.11954 178.5
[M]+ 320.14432 171.3
[M]- 320.14542 171.3
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.