CID 13775785

20358-03-6

Structural Information

Molecular Formula

C₇H₅BrN₂S

SMILES

C1=CC2=C(C=C1Br)N=C(S2)N

InChI

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

InChIKey

ZPUJTWBWSOOMRP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 320
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]+	228.94296	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

literature stripe

Patent stripe

patents stripe