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

literature stripe

Patent stripe

patents stripe