CID 135434933

Chembl347651

Structural Information

Molecular Formula
C19H16FN5O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3=CC=C(C=C3)F)C#N
InChI
InChI=1S/C19H16FN5O/c1-25(2)15-9-3-12(4-10-15)17-16(11-21)18(26)24-19(23-17)22-14-7-5-13(20)6-8-14/h3-10H,1-2H3,(H2,22,23,24,26)
InChIKey
PFBKBYFFDMBGFZ-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-2-(4-fluoroanilino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.13388 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14116 185.8
[M+Na]+ 372.12310 195.4
[M-H]- 348.12660 189.3
[M+NH4]+ 367.16770 193.6
[M+K]+ 388.09704 188.0
[M+H-H2O]+ 332.13114 167.4
[M+HCOO]- 394.13208 202.8
[M+CH3COO]- 408.14773 193.4
[M+Na-2H]- 370.10855 187.8
[M]+ 349.13333 178.6
[M]- 349.13443 178.6
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.