CID 2776258

2-(bromomethyl)-1,3-benzothiazole

Structural Information

Molecular Formula
C8H6BrNS
SMILES
C1=CC=C2C(=C1)N=C(S2)CBr
InChI
InChI=1S/C8H6BrNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChIKey
WFLCAOGKZQTOIG-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

554
Patents

226.94043 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.947706 130.6
[M+Na]+ 249.929648 146.2
[M-H]- 225.933154 138.0
[M+NH4]+ 244.974253 155.4
[M+K]+ 265.903588 134.7
[M+H-H2O]+ 209.937690 132.0
[M+HCOO]- 271.938631 149.6
[M+CH3COO]- 285.954281 147.8
[M+Na-2H]- 247.915096 138.8
[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