CID 131608686

2091632-09-4

Structural Information

Molecular Formula

C₅H₂BrF₃N₂S

SMILES

C1=C(C=NC(=N1)SC(F)(F)F)Br

InChI

InChI=1S/C5H2BrF3N2S/c6-3-1-10-4(11-2-3)12-5(7,8)9/h1-2H

InChIKey

HRSLSXKSIRFEIP-UHFFFAOYSA-N

Compound name

5-bromo-2-(trifluoromethylsulfanyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.9074 Da
Monoisotopic Mass: 2.9
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]+	258.91468	132.9
[M+Na]+	280.89662	147.4
[M-H]-	256.90012	133.9
[M+NH4]+	275.94122	152.1
[M+K]+	296.87056	135.1
[M+H-H2O]+	240.90466	130.9
[M+HCOO]-	302.90560	144.8
[M+CH3COO]-	316.92125	187.8
[M+Na-2H]-	278.88207	139.7
[M]+	257.90685	149.8
[M]-	257.90795	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.