CID 135434871

Chembl158838

Structural Information

Molecular Formula
C17H10F2N4O
SMILES
C1=CC(=CC=C1C2=C(C(=O)NC(=N2)NC3=CC=C(C=C3)F)C#N)F
InChI
InChI=1S/C17H10F2N4O/c18-11-3-1-10(2-4-11)15-14(9-20)16(24)23-17(22-15)21-13-7-5-12(19)6-8-13/h1-8H,(H2,21,22,23,24)
InChIKey
CNTZZBPNOZRBHZ-UHFFFAOYSA-N
Compound name
2-(4-fluoroanilino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.08228 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08956 174.8
[M+Na]+ 347.07150 186.2
[M-H]- 323.07500 176.2
[M+NH4]+ 342.11610 183.3
[M+K]+ 363.04544 177.3
[M+H-H2O]+ 307.07954 156.4
[M+HCOO]- 369.08048 190.3
[M+CH3COO]- 383.09613 182.9
[M+Na-2H]- 345.05695 177.6
[M]+ 324.08173 165.7
[M]- 324.08283 165.7
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.