CID 507187

277749-57-2

Structural Information

Molecular Formula

C₇H₆ClN₃S₂

SMILES

CSC1=C(C(=NC(=N1)SC)Cl)C#N

InChI

InChI=1S/C7H6ClN3S2/c1-12-6-4(3-9)5(8)10-7(11-6)13-2/h1-2H3

InChIKey

CKEHROIIODXBQW-UHFFFAOYSA-N

Compound name

4-chloro-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 230.96916 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]+	231.97644	143.6
[M+Na]+	253.95838	156.7
[M-H]-	229.96188	146.0
[M+NH4]+	249.00298	159.8
[M+K]+	269.93232	152.3
[M+H-H2O]+	213.96642	132.0
[M+HCOO]-	275.96736	148.3
[M+CH3COO]-	289.98301	199.1
[M+Na-2H]-	251.94383	144.6
[M]+	230.96861	143.7
[M]-	230.96971	143.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.