CID 58817543

6-bromo-3-methyl-1,2-benzothiazole

Structural Information

Molecular Formula
C8H6BrNS
SMILES
CC1=NSC2=C1C=CC(=C2)Br
InChI
InChI=1S/C8H6BrNS/c1-5-7-3-2-6(9)4-8(7)11-10-5/h2-4H,1H3
InChIKey
FFYLYYLLEGTSGQ-UHFFFAOYSA-N
Compound name
6-bromo-3-methyl-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

226.94043 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94771 130.3
[M+Na]+ 249.92965 146.7
[M-H]- 225.93315 138.0
[M+NH4]+ 244.97425 155.3
[M+K]+ 265.90359 135.1
[M+H-H2O]+ 209.93769 131.9
[M+HCOO]- 271.93863 149.2
[M+CH3COO]- 285.95428 147.8
[M+Na-2H]- 247.91510 137.8
[M]+ 226.93988 153.3
[M]- 226.94098 153.3
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