CID 4962798

4-chloro-6-(chloromethyl)-2-(methylsulfanyl)pyrimidine

Structural Information

Molecular Formula

C₆H₆Cl₂N₂S

SMILES

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

InChI

InChI=1S/C6H6Cl2N2S/c1-11-6-9-4(3-7)2-5(8)10-6/h2H,3H2,1H3

InChIKey

FGHUCGUSRVUUSV-UHFFFAOYSA-N

Compound name

4-chloro-6-(chloromethyl)-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 207.96288 Da
Monoisotopic Mass: 2.4
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]+	208.97016	134.1
[M+Na]+	230.95210	145.5
[M-H]-	206.95560	135.2
[M+NH4]+	225.99670	152.7
[M+K]+	246.92604	140.4
[M+H-H2O]+	190.96014	129.0
[M+HCOO]-	252.96108	141.9
[M+CH3COO]-	266.97673	182.4
[M+Na-2H]-	228.93755	137.7
[M]+	207.96233	139.0
[M]-	207.96343	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe