CID 14461144

122815-08-1

Structural Information

Molecular Formula

C₅H₄F₂N₂S

SMILES

CSC1=NC(=CC(=N1)F)F

InChI

InChI=1S/C5H4F2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3

InChIKey

DKOCBKCIRMJSSA-UHFFFAOYSA-N

Compound name

4,6-difluoro-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 162.00633 Da
Monoisotopic Mass: 1.9
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]+	163.01361	123.8
[M+Na]+	184.99555	135.2
[M-H]-	160.99905	123.1
[M+NH4]+	180.04015	143.0
[M+K]+	200.96949	132.2
[M+H-H2O]+	145.00359	115.7
[M+HCOO]-	207.00453	139.7
[M+CH3COO]-	221.02018	176.3
[M+Na-2H]-	182.98100	128.0
[M]+	162.00578	124.0
[M]-	162.00688	124.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe