CID 135434862

Chembl158419

Structural Information

Molecular Formula
C18H13FN4O
SMILES
C1=CC=C(C=C1)CNC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H13FN4O/c19-14-8-6-13(7-9-14)16-15(10-20)17(24)23-18(22-16)21-11-12-4-2-1-3-5-12/h1-9H,11H2,(H2,21,22,23,24)
InChIKey
HSBKNINAZIKDOL-UHFFFAOYSA-N
Compound name
2-(benzylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.10733 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11461 176.9
[M+Na]+ 343.09655 187.1
[M-H]- 319.10005 179.1
[M+NH4]+ 338.14115 185.4
[M+K]+ 359.07049 178.2
[M+H-H2O]+ 303.10459 159.0
[M+HCOO]- 365.10553 193.1
[M+CH3COO]- 379.12118 184.8
[M+Na-2H]- 341.08200 180.4
[M]+ 320.10678 168.6
[M]- 320.10788 168.6
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.