CID 19894880

1379324-34-1

Structural Information

Molecular Formula

C₇H₅BrN₂S

SMILES

C1=CC2=NSC(=C2C=C1Br)N

InChI

InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,9H2

InChIKey

CLXQOXFKRPNAJF-UHFFFAOYSA-N

Compound name

5-bromo-2,1-benzothiazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 227.93568 Da
Monoisotopic Mass: 2.7
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]+	228.942956	129.7
[M+Na]+	250.924898	145.4
[M-H]-	226.928404	136.8
[M+NH4]+	245.969503	153.9
[M+K]+	266.898838	133.2
[M+H-H2O]+	210.932940	130.5
[M+HCOO]-	272.933881	149.1
[M+CH3COO]-	286.949531	146.7
[M+Na-2H]-	248.910346	137.3
[M]+	227.93513142	150.7
[M]-	227.93622858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe