CID 135434886

Chembl157873

Structural Information

Molecular Formula

C₁₈H₂₁N₅O₂

SMILES

CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCN3CCOCC3)C#N

InChI

InChI=1S/C18H21N5O2/c1-13-2-4-14(5-3-13)16-15(12-19)17(24)22-18(21-16)20-6-7-23-8-10-25-11-9-23/h2-5H,6-11H2,1H3,(H2,20,21,22,24)

InChIKey

JBHMUKRHUKCTAE-UHFFFAOYSA-N

Compound name

4-(4-methylphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 339.16953 Da
Monoisotopic Mass: 0.7
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]+	340.176806	179.8
[M+Na]+	362.158748	187.1
[M-H]-	338.162254	181.5
[M+NH4]+	357.203353	184.9
[M+K]+	378.132688	180.8
[M+H-H2O]+	322.166790	161.5
[M+HCOO]-	384.167731	191.2
[M+CH3COO]-	398.183381	186.2
[M+Na-2H]-	360.144196	182.1
[M]+	339.16898142	171.0
[M]-	339.17007858	171.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.