CID 261187

98136-20-0

Structural Information

Molecular Formula

C₅H₃BrCl₂N₂S

SMILES

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

InChI

InChI=1S/C5H3BrCl2N2S/c1-11-5-9-3(7)2(6)4(8)10-5/h1H3

InChIKey

ZMSKUUQIJKAYLT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.85773 Da
Monoisotopic Mass: 3.7
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]+	272.86501	127.7
[M+Na]+	294.84695	144.4
[M-H]-	270.85045	132.4
[M+NH4]+	289.89155	148.2
[M+K]+	310.82089	130.4
[M+H-H2O]+	254.85499	129.6
[M+HCOO]-	316.85593	134.7
[M+CH3COO]-	330.87158	190.4
[M+Na-2H]-	292.83240	134.0
[M]+	271.85718	151.0
[M]-	271.85828	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.