CID 135434868

4-(4-fluorophenyl)-6-hydroxy-2-[3-(4h-imidazol-3-yl)propylamino]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C17H16FN6O
SMILES
C1C=NC=[N+]1CCCNC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H15FN6O/c18-13-4-2-12(3-5-13)15-14(10-19)16(25)23-17(22-15)21-6-1-8-24-9-7-20-11-24/h2-5,7,11H,1,6,8-9H2,(H-,21,22,23,25)/p+1
InChIKey
WIKDHXGOVNPSDU-UHFFFAOYSA-O
Compound name
4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.13696 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14424 177.9
[M+Na]+ 362.12618 187.1
[M-H]- 338.12968 177.8
[M+NH4]+ 357.17078 184.4
[M+K]+ 378.10012 174.1
[M+H-H2O]+ 322.13422 160.9
[M+HCOO]- 384.13516 192.1
[M+CH3COO]- 398.15081 213.0
[M+Na-2H]- 360.11163 182.1
[M]+ 339.13641 169.7
[M]- 339.13751 169.7
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.