CID 591004

5-(bromomethyl)-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C7H5BrN2S
SMILES
C1=CC2=NSN=C2C=C1CBr
InChI
InChI=1S/C7H5BrN2S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2
InChIKey
JEPACAAYCVWCFI-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
Patents

227.93568 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.94296 130.3
[M+Na]+ 250.92490 135.3
[M+NH4]+ 245.96950 136.6
[M+K]+ 266.89884 134.4
[M-H]- 226.92840 131.1
[M+Na-2H]- 248.91035 134.9
[M]+ 227.93513 130.5
[M]- 227.93623 130.5
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