CID 2819249

Maybridge1_004553

Structural Information

Molecular Formula

C₁₆H₁₆N₄OS

SMILES

CSC1=NC(=NC(=C1C#N)C2=CC=CC=C2)N3CCOCC3

InChI

InChI=1S/C16H16N4OS/c1-22-15-13(11-17)14(12-5-3-2-4-6-12)18-16(19-15)20-7-9-21-10-8-20/h2-6H,7-10H2,1H3

InChIKey

PQARGBXKWSCLOH-UHFFFAOYSA-N

Compound name

4-methylsulfanyl-2-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 312.1045 Da
Monoisotopic Mass: 2.5
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]+	313.111776	170.1
[M+Na]+	335.093718	179.6
[M-H]-	311.097224	173.9
[M+NH4]+	330.138323	178.3
[M+K]+	351.067658	173.9
[M+H-H2O]+	295.101760	153.1
[M+HCOO]-	357.102701	178.3
[M+CH3COO]-	371.118351	178.2
[M+Na-2H]-	333.079166	171.7
[M]+	312.10395142	164.2
[M]-	312.10504858	164.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.