CID 135434857

Chembl160481

Structural Information

Molecular Formula
C15H15FN4O
SMILES
CCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H15FN4O/c1-2-3-8-18-15-19-13(12(9-17)14(21)20-15)10-4-6-11(16)7-5-10/h4-7H,2-3,8H2,1H3,(H2,18,19,20,21)
InChIKey
PWPXXKHKMRFYOX-UHFFFAOYSA-N
Compound name
2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.123 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13028 164.7
[M+Na]+ 309.11222 174.7
[M-H]- 285.11572 164.9
[M+NH4]+ 304.15682 175.3
[M+K]+ 325.08616 168.3
[M+H-H2O]+ 269.12026 148.2
[M+HCOO]- 331.12120 181.0
[M+CH3COO]- 345.13685 212.6
[M+Na-2H]- 307.09767 167.9
[M]+ 286.12245 158.1
[M]- 286.12355 158.1
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.