CID 22269621

97109-46-1

Structural Information

Molecular Formula

C₃H₃BrN₂S₂

SMILES

CSC1=NN=C(S1)Br

InChI

InChI=1S/C3H3BrN2S2/c1-7-3-6-5-2(4)8-3/h1H3

InChIKey

XJRSSTCKTZZGHE-UHFFFAOYSA-N

Compound name

2-bromo-5-methylsulfanyl-1,3,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 209.8921 Da
Monoisotopic Mass: 2.2
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]+	210.89938	114.5
[M+Na]+	232.88132	130.7
[M-H]-	208.88482	119.9
[M+NH4]+	227.92592	138.1
[M+K]+	248.85526	119.3
[M+H-H2O]+	192.88936	115.9
[M+HCOO]-	254.89030	127.4
[M+CH3COO]-	268.90595	131.7
[M+Na-2H]-	230.86677	119.5
[M]+	209.89155	136.2
[M]-	209.89265	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe