CID 135434869

Chembl157700

Structural Information

Molecular Formula
C18H20FN5O2
SMILES
C1COCCN1CCCNC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H20FN5O2/c19-14-4-2-13(3-5-14)16-15(12-20)17(25)23-18(22-16)21-6-1-7-24-8-10-26-11-9-24/h2-5H,1,6-11H2,(H2,21,22,23,25)
InChIKey
YHOPWMWFWIFNQA-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-(3-morpholin-4-ylpropylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.1601 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16738 180.6
[M+Na]+ 380.14932 187.8
[M-H]- 356.15282 180.9
[M+NH4]+ 375.19392 185.0
[M+K]+ 396.12326 181.1
[M+H-H2O]+ 340.15736 161.3
[M+HCOO]- 402.15830 191.1
[M+CH3COO]- 416.17395 186.5
[M+Na-2H]- 378.13477 182.5
[M]+ 357.15955 170.8
[M]- 357.16065 170.8
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.