CID 3017457

5-bromo-2-methylbenzothiazole

Structural Information

Molecular Formula
C8H6BrNS
SMILES
CC1=NC2=C(S1)C=CC(=C2)Br
InChI
InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey
OLQKNZNXLBILDD-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

642
Patents

226.94043 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.947706 130.3
[M+Na]+ 249.929648 146.7
[M-H]- 225.933154 138.0
[M+NH4]+ 244.974253 155.3
[M+K]+ 265.903588 135.1
[M+H-H2O]+ 209.937690 131.9
[M+HCOO]- 271.938631 149.2
[M+CH3COO]- 285.954281 147.8
[M+Na-2H]- 247.915096 137.8
[M]+ 226.93988142 153.3
[M]- 226.94097858 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

literature stripe

Patent stripe

patents stripe