CID 135434887

Chembl159169

Structural Information

Molecular Formula
C18H13FN4O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3=CC=C(C=C3)F)C#N
InChI
InChI=1S/C18H13FN4O/c1-11-2-4-12(5-3-11)16-15(10-20)17(24)23-18(22-16)21-14-8-6-13(19)7-9-14/h2-9H,1H3,(H2,21,22,23,24)
InChIKey
JXCRAAVNRFXKOI-UHFFFAOYSA-N
Compound name
2-(4-fluoroanilino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.10733 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11461 177.7
[M+Na]+ 343.09655 188.8
[M-H]- 319.10005 180.4
[M+NH4]+ 338.14115 186.5
[M+K]+ 359.07049 180.0
[M+H-H2O]+ 303.10459 160.1
[M+HCOO]- 365.10553 193.9
[M+CH3COO]- 379.12118 185.9
[M+Na-2H]- 341.08200 180.5
[M]+ 320.10678 169.9
[M]- 320.10788 169.9
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.