CID 53343761

956293-02-0

Structural Information

Molecular Formula

C₄H₄BrNS₂

SMILES

CSC1=NC=C(S1)Br

InChI

InChI=1S/C4H4BrNS2/c1-7-4-6-2-3(5)8-4/h2H,1H3

InChIKey

IRHQZZDYBHAEMW-UHFFFAOYSA-N

Compound name

5-bromo-2-methylsulfanyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 208.89685 Da
Monoisotopic Mass: 2.8
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]+	209.90413	117.1
[M+Na]+	231.88607	132.8
[M-H]-	207.88957	123.6
[M+NH4]+	226.93067	141.8
[M+K]+	247.86001	121.2
[M+H-H2O]+	191.89411	118.7
[M+HCOO]-	253.89505	130.6
[M+CH3COO]-	267.91070	180.0
[M+Na-2H]-	229.87152	121.7
[M]+	208.89630	138.6
[M]-	208.89740	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe