CID 59405055

917895-51-3

Structural Information

Molecular Formula

C₅H₃Cl₂IN₂S

SMILES

CSC1=NC(=C(C(=N1)Cl)I)Cl

InChI

InChI=1S/C5H3Cl2IN2S/c1-11-5-9-3(6)2(8)4(7)10-5/h1H3

InChIKey

CSALCFDNQLMLGG-UHFFFAOYSA-N

Compound name

4,6-dichloro-5-iodo-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 319.84387 Da
Monoisotopic Mass: 3.6
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]+	320.85115	134.4
[M+Na]+	342.83309	139.8
[M-H]-	318.83659	129.3
[M+NH4]+	337.87769	148.4
[M+K]+	358.80703	140.6
[M+H-H2O]+	302.84113	126.3
[M+HCOO]-	364.84207	138.5
[M+CH3COO]-	378.85772	191.6
[M+Na-2H]-	340.81854	126.8
[M]+	319.84332	136.8
[M]-	319.84442	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe