CID 148076564

Schembl23100063

Structural Information

Molecular Formula

C₃H₃BrN₂S

SMILES

C1=NSC(=N1)CBr

InChI

InChI=1S/C3H3BrN2S/c4-1-3-5-2-6-7-3/h2H,1H2

InChIKey

JLCUQDXTYGJVAX-UHFFFAOYSA-N

Compound name

5-(bromomethyl)-1,2,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 177.92003 Da
Monoisotopic Mass: 1.3
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	116.9
[M+Na]+	200.90925	131.5
[M-H]-	176.91275	121.8
[M+NH4]+	195.95385	140.9
[M+K]+	216.88319	121.5
[M+H-H2O]+	160.91729	117.5
[M+HCOO]-	222.91823	134.8
[M+CH3COO]-	236.93388	174.0
[M+Na-2H]-	198.89470	124.2
[M]+	177.91948	137.5
[M]-	177.92058	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe