CID 135434902

Chembl161211

Structural Information

Molecular Formula
C16H10FN5O
SMILES
C1=CC(=CN=C1)C2=C(C(=O)NC(=N2)NC3=CC=C(C=C3)F)C#N
InChI
InChI=1S/C16H10FN5O/c17-11-3-5-12(6-4-11)20-16-21-14(10-2-1-7-19-9-10)13(8-18)15(23)22-16/h1-7,9H,(H2,20,21,22,23)
InChIKey
NREJDVJFEICYLC-UHFFFAOYSA-N
Compound name
2-(4-fluoroanilino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.08694 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09422 171.4
[M+Na]+ 330.07616 182.0
[M-H]- 306.07966 172.4
[M+NH4]+ 325.12076 178.9
[M+K]+ 346.05010 173.6
[M+H-H2O]+ 290.08420 152.9
[M+HCOO]- 352.08514 186.8
[M+CH3COO]- 366.10079 179.3
[M+Na-2H]- 328.06161 176.0
[M]+ 307.08639 162.9
[M]- 307.08749 162.9
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.