CID 22378277

6693-07-8

Structural Information

Molecular Formula

C₅H₃Cl₂FN₂S

SMILES

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

InChI

InChI=1S/C5H3Cl2FN2S/c1-11-5-9-3(6)2(8)4(7)10-5/h1H3

InChIKey

WFTWCTATXRCZAU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 211.9378 Da
Monoisotopic Mass: 3.1
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]+	212.94508	130.6
[M+Na]+	234.92702	143.3
[M-H]-	210.93052	130.8
[M+NH4]+	229.97162	149.3
[M+K]+	250.90096	138.0
[M+H-H2O]+	194.93506	125.1
[M+HCOO]-	256.93600	137.7
[M+CH3COO]-	270.95165	183.2
[M+Na-2H]-	232.91247	133.6
[M]+	211.93725	134.5
[M]-	211.93835	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe