CID 135503209

6632-63-9

Structural Information

Molecular Formula

C₅H₅ClN₂OS

SMILES

CSC1=NC(=CC(=O)N1)Cl

InChI

InChI=1S/C5H5ClN2OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H,7,8,9)

InChIKey

YZLZVOIALLRHEJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 51
Patents: 175.98111 Da
Monoisotopic Mass: 1.1
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]+	176.98839	128.1
[M+Na]+	198.97033	139.8
[M-H]-	174.97383	128.8
[M+NH4]+	194.01493	147.0
[M+K]+	214.94427	134.9
[M+H-H2O]+	158.97837	123.0
[M+HCOO]-	220.97931	140.4
[M+CH3COO]-	234.99496	173.2
[M+Na-2H]-	196.95578	132.6
[M]+	175.98056	131.0
[M]-	175.98166	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe