CID 53417476

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

Structural Information

Molecular Formula

C₃H₃BrN₂S

SMILES

CC1=NC(=NS1)Br

InChI

InChI=1S/C3H3BrN2S/c1-2-5-3(4)6-7-2/h1H3

InChIKey

LAKMLPXDJDBSBF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 177.92003 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]+	178.92731	116.5
[M+Na]+	200.90925	132.0
[M-H]-	176.91275	121.8
[M+NH4]+	195.95385	140.8
[M+K]+	216.88319	121.8
[M+H-H2O]+	160.91729	117.4
[M+HCOO]-	222.91823	134.4
[M+CH3COO]-	236.93388	175.0
[M+Na-2H]-	198.89470	123.3
[M]+	177.91948	137.5
[M]-	177.92058	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe