CID 135434863

Chembl349210

Structural Information

Molecular Formula
C13H11FN4O2
SMILES
C1=CC(=CC=C1C2=C(C(=O)NC(=N2)NCCO)C#N)F
InChI
InChI=1S/C13H11FN4O2/c14-9-3-1-8(2-4-9)11-10(7-15)12(20)18-13(17-11)16-5-6-19/h1-4,19H,5-6H2,(H2,16,17,18,20)
InChIKey
RONQTXGHKZDWND-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.0866 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09388 160.4
[M+Na]+ 297.07582 170.6
[M-H]- 273.07932 159.7
[M+NH4]+ 292.12042 170.7
[M+K]+ 313.04976 164.6
[M+H-H2O]+ 257.08386 144.4
[M+HCOO]- 319.08480 176.2
[M+CH3COO]- 333.10045 207.2
[M+Na-2H]- 295.06127 164.1
[M]+ 274.08605 152.8
[M]- 274.08715 152.8
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.