CID 135434858

Chembl160591

Structural Information

Molecular Formula
C17H17FN4O
SMILES
C1CCC(CC1)NC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H17FN4O/c18-12-8-6-11(7-9-12)15-14(10-19)16(23)22-17(21-15)20-13-4-2-1-3-5-13/h6-9,13H,1-5H2,(H2,20,21,22,23)
InChIKey
HUDSMKLNIBYSTH-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.13864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14592 172.7
[M+Na]+ 335.12786 180.9
[M-H]- 311.13136 174.5
[M+NH4]+ 330.17246 181.6
[M+K]+ 351.10180 172.6
[M+H-H2O]+ 295.13590 155.2
[M+HCOO]- 357.13684 185.7
[M+CH3COO]- 371.15249 179.9
[M+Na-2H]- 333.11331 174.5
[M]+ 312.13809 160.7
[M]- 312.13919 160.7
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.