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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.167376	180.6
[M+Na]+	380.149318	187.8
[M-H]-	356.152824	180.9
[M+NH4]+	375.193923	185.0
[M+K]+	396.123258	181.1
[M+H-H2O]+	340.157360	161.3
[M+HCOO]-	402.158301	191.1
[M+CH3COO]-	416.173951	186.5
[M+Na-2H]-	378.134766	182.5
[M]+	357.15955142	170.8
[M]-	357.16064858	170.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.