CID 84711144

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

Structural Information

Molecular Formula
C8H4BrF2NS
SMILES
C1=CC2=C(C=C1Br)SC(=N2)C(F)F
InChI
InChI=1S/C8H4BrF2NS/c9-4-1-2-5-6(3-4)13-8(12-5)7(10)11/h1-3,7H
InChIKey
FQYOIJAUQOJMBD-UHFFFAOYSA-N
Compound name
6-bromo-2-(difluoromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

262.9216 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.92888 137.7
[M+Na]+ 285.91082 153.6
[M-H]- 261.91432 142.7
[M+NH4]+ 280.95542 161.0
[M+K]+ 301.88476 141.6
[M+H-H2O]+ 245.91886 137.4
[M+HCOO]- 307.91980 153.5
[M+CH3COO]- 321.93545 153.8
[M+Na-2H]- 283.89627 142.9
[M]+ 262.92105 158.1
[M]- 262.92215 158.1
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

patents stripe