CID 24728937

898747-55-2

Structural Information

Molecular Formula

C₇H₂BrF₂NS

SMILES

C1=C(C=C(C2=C1N=C(S2)Br)F)F

InChI

InChI=1S/C7H2BrF2NS/c8-7-11-5-2-3(9)1-4(10)6(5)12-7/h1-2H

InChIKey

KOBLGFWYJIAHQZ-UHFFFAOYSA-N

Compound name

2-bromo-5,7-difluoro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.90594 Da
Monoisotopic Mass: 3.6
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]+	249.91322	132.0
[M+Na]+	271.89516	149.5
[M-H]-	247.89866	137.5
[M+NH4]+	266.93976	156.2
[M+K]+	287.86910	137.2
[M+H-H2O]+	231.90320	132.0
[M+HCOO]-	293.90414	149.1
[M+CH3COO]-	307.91979	149.0
[M+Na-2H]-	269.88061	138.1
[M]+	248.90539	152.9
[M]-	248.90649	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.