CID 80531

4,6-dichloro-2-(methylthio)pyrimidine

Structural Information

Molecular Formula

C₅H₄Cl₂N₂S

SMILES

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

InChI

InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3

InChIKey

FCMLONIWOAGZJX-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1468
Patents: 193.94722 Da
Monoisotopic Mass: 3.0
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]+	194.95450	129.6
[M+Na]+	216.93644	141.5
[M-H]-	192.93994	130.9
[M+NH4]+	211.98104	148.8
[M+K]+	232.91038	136.7
[M+H-H2O]+	176.94448	124.8
[M+HCOO]-	238.94542	137.8
[M+CH3COO]-	252.96107	179.5
[M+Na-2H]-	214.92189	133.8
[M]+	193.94667	134.2
[M]-	193.94777	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe