CID 135434917

Chembl423068

Structural Information

Molecular Formula
C18H13FN4O2
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3=CC=C(C=C3)F)C#N
InChI
InChI=1S/C18H13FN4O2/c1-25-14-8-2-11(3-9-14)16-15(10-20)17(24)23-18(22-16)21-13-6-4-12(19)5-7-13/h2-9H,1H3,(H2,21,22,23,24)
InChIKey
LFLUHPUXCQBECX-UHFFFAOYSA-N
Compound name
2-(4-fluoroanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

336.10226 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10954 179.9
[M+Na]+ 359.09148 190.6
[M-H]- 335.09498 182.5
[M+NH4]+ 354.13608 187.9
[M+K]+ 375.06542 182.6
[M+H-H2O]+ 319.09952 161.9
[M+HCOO]- 381.10046 196.2
[M+CH3COO]- 395.11611 187.9
[M+Na-2H]- 357.07693 182.7
[M]+ 336.10171 173.2
[M]- 336.10281 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.