CID 13608251

87789-51-3

Structural Information

Molecular Formula

C₅H₄ClFN₂S

SMILES

CSC1=NC(=NC=C1F)Cl

InChI

InChI=1S/C5H4ClFN2S/c1-10-4-3(7)2-8-5(6)9-4/h2H,1H3

InChIKey

JORGKVXNFHVPKA-UHFFFAOYSA-N

Compound name

2-chloro-5-fluoro-4-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 177.97678 Da
Monoisotopic Mass: 2.1
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]+	178.98406	126.2
[M+Na]+	200.96600	138.1
[M-H]-	176.96950	126.8
[M+NH4]+	196.01060	145.7
[M+K]+	216.93994	133.9
[M+H-H2O]+	160.97404	119.8
[M+HCOO]-	222.97498	138.5
[M+CH3COO]-	236.99063	177.4
[M+Na-2H]-	198.95145	130.6
[M]+	177.97623	129.1
[M]-	177.97733	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe