CID 135508861

284682-01-5

Structural Information

Molecular Formula

C₁₀H₇ClN₂OS

SMILES

C1=CC=C(C=C1)SC2=NC(=CC(=O)N2)Cl

InChI

InChI=1S/C10H7ClN2OS/c11-8-6-9(14)13-10(12-8)15-7-4-2-1-3-5-7/h1-6H,(H,12,13,14)

InChIKey

OKTIXAZAEVAHBL-UHFFFAOYSA-N

Compound name

4-chloro-2-phenylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.99677 Da
Monoisotopic Mass: 2.6
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]+	239.00405	144.8
[M+Na]+	260.98599	156.0
[M-H]-	236.98949	148.3
[M+NH4]+	256.03059	160.8
[M+K]+	276.95993	149.1
[M+H-H2O]+	220.99403	138.1
[M+HCOO]-	282.99497	157.1
[M+CH3COO]-	297.01062	157.4
[M+Na-2H]-	258.97144	149.6
[M]+	237.99622	147.2
[M]-	237.99732	147.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.