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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.913216 132.0
[M+Na]+ 271.895158 149.5
[M-H]- 247.898664 137.5
[M+NH4]+ 266.939763 156.2
[M+K]+ 287.869098 137.2
[M+H-H2O]+ 231.903200 132.0
[M+HCOO]- 293.904141 149.1
[M+CH3COO]- 307.919791 149.0
[M+Na-2H]- 269.880606 138.1
[M]+ 248.90539142 152.9
[M]- 248.90648858 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.