CID 2776295

5-bromo-benzo[2,1,3]thiadiazole

Structural Information

Molecular Formula

C₆H₃BrN₂S

SMILES

C1=CC2=NSN=C2C=C1Br

InChI

InChI=1S/C6H3BrN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H

InChIKey

LLCRUZDFDGTAAN-UHFFFAOYSA-N

Compound name

5-bromo-2,1,3-benzothiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 138
Patents: 213.92003 Da
Monoisotopic Mass: 2.5
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]+	214.927306	123.9
[M+Na]+	236.909248	140.4
[M-H]-	212.912754	130.3
[M+NH4]+	231.953853	147.9
[M+K]+	252.883188	129.3
[M+H-H2O]+	196.917290	125.1
[M+HCOO]-	258.918231	142.4
[M+CH3COO]-	272.933881	141.4
[M+Na-2H]-	234.894696	133.1
[M]+	213.91948142	146.4
[M]-	213.92057858	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe