CID 46739357

2-bromo-6-(trifluoromethoxy)benzothiazole

Structural Information

Molecular Formula

C₈H₃BrF₃NOS

SMILES

C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)Br

InChI

InChI=1S/C8H3BrF3NOS/c9-7-13-5-2-1-4(3-6(5)15-7)14-8(10,11)12/h1-3H

InChIKey

KDMNQLMJVHMDCQ-UHFFFAOYSA-N

Compound name

2-bromo-6-(trifluoromethoxy)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 296.90707 Da
Monoisotopic Mass: 5.0
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]+	297.914346	146.4
[M+Na]+	319.896288	162.8
[M-H]-	295.899794	150.3
[M+NH4]+	314.940893	168.4
[M+K]+	335.870228	150.7
[M+H-H2O]+	279.904330	145.4
[M+HCOO]-	341.905271	160.9
[M+CH3COO]-	355.920921	193.8
[M+Na-2H]-	317.881736	152.6
[M]+	296.90652142	166.9
[M]-	296.90761858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe