CID 135434861

Chembl160299

Structural Information

Molecular Formula
C14H13FN4O
SMILES
CCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H13FN4O/c1-2-7-17-14-18-12(11(8-16)13(20)19-14)9-3-5-10(15)6-4-9/h3-6H,2,7H2,1H3,(H2,17,18,19,20)
InChIKey
OVJYOBGLFHKBDL-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.10733 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11461 160.9
[M+Na]+ 295.09655 171.3
[M-H]- 271.10005 161.3
[M+NH4]+ 290.14115 172.0
[M+K]+ 311.07049 165.1
[M+H-H2O]+ 255.10459 144.6
[M+HCOO]- 317.10553 177.5
[M+CH3COO]- 331.12118 210.0
[M+Na-2H]- 293.08200 164.6
[M]+ 272.10678 154.0
[M]- 272.10788 154.0
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.