CID 135434860

Chembl347395

Structural Information

Molecular Formula
C19H23FN4O
SMILES
CCCCCCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C19H23FN4O/c1-2-3-4-5-6-7-12-22-19-23-17(16(13-21)18(25)24-19)14-8-10-15(20)11-9-14/h8-11H,2-7,12H2,1H3,(H2,22,23,24,25)
InChIKey
PKKHECMOCRWNFC-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.18558 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19286 179.7
[M+Na]+ 365.17480 188.1
[M-H]- 341.17830 179.2
[M+NH4]+ 360.21940 188.2
[M+K]+ 381.14874 180.8
[M+H-H2O]+ 325.18284 162.5
[M+HCOO]- 387.18378 194.8
[M+CH3COO]- 401.19943 223.3
[M+Na-2H]- 363.16025 181.2
[M]+ 342.18503 174.4
[M]- 342.18613 174.4
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.