CID 470495

Chembl124968

Structural Information

Molecular Formula

C₁₆H₁₈ClN₃S

SMILES

C1CCN(CC1)C2=CC(=NC(=N2)SCC3=CC=CC=C3)Cl

InChI

InChI=1S/C16H18ClN3S/c17-14-11-15(20-9-5-2-6-10-20)19-16(18-14)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,11H,2,5-6,9-10,12H2

InChIKey

MLEDFQKPHHKGOJ-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-4-chloro-6-piperidin-1-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 319.091 Da
Monoisotopic Mass: 4.8
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]+	320.09828	170.7
[M+Na]+	342.08022	177.8
[M-H]-	318.08372	175.2
[M+NH4]+	337.12482	181.9
[M+K]+	358.05416	170.5
[M+H-H2O]+	302.08826	160.5
[M+HCOO]-	364.08920	177.9
[M+CH3COO]-	378.10485	179.9
[M+Na-2H]-	340.06567	172.4
[M]+	319.09045	169.9
[M]-	319.09155	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe