CID 45791254

15777-62-5

Structural Information

Molecular Formula

C₃H₄BrN₃S

SMILES

CSC1=NNC(=N1)Br

InChI

InChI=1S/C3H4BrN3S/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)

InChIKey

VPIIPESHRNBIQT-UHFFFAOYSA-N

Compound name

5-bromo-3-methylsulfanyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.93092 Da
Monoisotopic Mass: 2.1
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]+	193.93820	126.6
[M+Na]+	215.92014	129.0
[M+NH4]+	210.96474	131.1
[M+K]+	231.89408	129.9
[M-H]-	191.92364	125.1
[M+Na-2H]-	213.90559	128.8
[M]+	192.93037	125.6
[M]-	192.93147	125.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.