CID 135430604

Chembl160339

Structural Information

Molecular Formula
C21H18FN5O
SMILES
C1CN(CCN1C2=CC=CC=C2)C3=NC(=C(C(=O)N3)C#N)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H18FN5O/c22-16-8-6-15(7-9-16)19-18(14-23)20(28)25-21(24-19)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9H,10-13H2,(H,24,25,28)
InChIKey
WMDHSTOYWOYDNC-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.14954 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15682 189.2
[M+Na]+ 398.13876 198.0
[M-H]- 374.14226 190.1
[M+NH4]+ 393.18336 192.5
[M+K]+ 414.11270 187.2
[M+H-H2O]+ 358.14680 168.5
[M+HCOO]- 420.14774 197.9
[M+CH3COO]- 434.16339 194.3
[M+Na-2H]- 396.12421 189.7
[M]+ 375.14899 177.2
[M]- 375.15009 177.2
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

No patent data available for this compound.