CID 135536801

Chembl155483

Structural Information

Molecular Formula

C₁₆H₁₆Cl₂N₂OS

SMILES

C1CCC(C1)SC2=NC(=CC(=O)N2)CC3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C16H16Cl2N2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)

InChIKey

PTYWSTOKSFPGQB-UHFFFAOYSA-N

Compound name

2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 354.03604 Da
Monoisotopic Mass: 4.7
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]+	355.04332	178.2
[M+Na]+	377.02526	188.0
[M-H]-	353.02876	183.7
[M+NH4]+	372.06986	191.8
[M+K]+	392.99920	179.4
[M+H-H2O]+	337.03330	170.8
[M+HCOO]-	399.03424	182.8
[M+CH3COO]-	413.04989	188.0
[M+Na-2H]-	375.01071	175.4
[M]+	354.03549	180.3
[M]-	354.03659	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe