CID 22462223

769-19-7

Structural Information

Molecular Formula

C₇H₅BrN₂S

SMILES

C1=CC2=C(C(=C1N)Br)N=CS2

InChI

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

InChIKey

FBUUMRBJJQXVRE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 227.93568 Da
Monoisotopic Mass: 2.4
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]+	228.94296	129.7
[M+Na]+	250.92490	145.4
[M-H]-	226.92840	136.8
[M+NH4]+	245.96950	153.9
[M+K]+	266.89884	133.2
[M+H-H2O]+	210.93294	130.5
[M+HCOO]-	272.93388	149.1
[M+CH3COO]-	286.94953	146.7
[M+Na-2H]-	248.91035	137.3
[M]+	227.93513	150.7
[M]-	227.93623	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe